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PUBCHEM-ZINC05791318

 MMsINC code: MMs03387396
Type: Neutral
Formula: C18H17N5O
SMILES:   O=C/1N=C2N=C(CC)/C(/NN2\C\1=C/c1c2c([nH]c1)cccc2)=C/C
InChI:   InChI=1/C18H17N5O/c1-3-13-14(4-2)22-23-16(17(24)21-18(23)20-13)9-11-10-19-15-8-6-5-7-12(11)15/h4-10,19,22H,3H2,1-2H3/b14-4+,16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.368 g/mol  logS: -4.03328  SlogP: 2.98  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042376  Sterimol/B1: 2.44917  Sterimol/B2: 2.92292  Sterimol/B3: 4.31052
  Sterimol/B4: 5.96358  Sterimol/L: 17.4473 
 
 Surface and Volume Properties
  Accessible surface: 562.943  Positive charged surface: 334.924  Negative charged surface: 222.648  Volume: 304.5
  Hydrophobic surface: 380.229  Hydrophilic surface: 182.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.