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CHEMDIV-ZINC04034656

 MMsINC code: MMs00923309
Type: Neutral
Formula: C19H18N6O2
SMILES:   O(C)c1ccc(cc1)-c1nc2n(n1)C(C(C(=O)N)=C(N2)C)c1ccncc1
InChI:   InChI=1/C19H18N6O2/c1-11-15(17(20)26)16(12-7-9-21-10-8-12)25-19(22-11)23-18(24-25)13-3-5-14(27-2)6-4-13/h3-10,16H,1-2H3,(H2,20,26)(H,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.393 g/mol  logS: -4.53711  SlogP: 2.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661121  Sterimol/B1: 2.13553  Sterimol/B2: 4.25062  Sterimol/B3: 4.74898
  Sterimol/B4: 9.11466  Sterimol/L: 17.6614 
 
 Surface and Volume Properties
  Accessible surface: 614.911  Positive charged surface: 424.389  Negative charged surface: 190.522  Volume: 336.625
  Hydrophobic surface: 443.959  Hydrophilic surface: 170.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.