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PUBCHEM-ZINC00719466

 MMsINC code: MMs02732870
Type: Neutral
Formula: C18H22N6O3
SMILES:   O=C1NC(=NC=2NC(C)C(N(C1=2)C(=O)c1cccnc1)C)NC(=O)C(C)C
InChI:   InChI=1/C18H22N6O3/c1-9(2)15(25)22-18-21-14-13(16(26)23-18)24(11(4)10(3)20-14)17(27)12-6-5-7-19-8-12/h5-11H,1-4H3,(H3,20,21,22,23,25,26)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=172.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.413 g/mol  logS: -2.87288  SlogP: 0.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635579  Sterimol/B1: 2.03771  Sterimol/B2: 2.67814  Sterimol/B3: 5.82163
  Sterimol/B4: 6.44606  Sterimol/L: 18.5363 
 
 Surface and Volume Properties
  Accessible surface: 606.893  Positive charged surface: 423.074  Negative charged surface: 183.819  Volume: 339.75
  Hydrophobic surface: 359.045  Hydrophilic surface: 247.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.