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PUBCHEM-ZINC06080511

 MMsINC code: MMs03533126
Type: Neutral
Formula: C18H23N5O
SMILES:   O(CC)c1cc2nc(nc(c2cc1)C)NC=1NC(CC(N=1)(C)C)=C
InChI:   InChI=1/C18H23N5O/c1-6-24-13-7-8-14-12(3)20-16(21-15(14)9-13)22-17-19-11(2)10-18(4,5)23-17/h7-9H,2,6,10H2,1,3-5H3,(H2,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -4.81218  SlogP: 3.39042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404239  Sterimol/B1: 2.01885  Sterimol/B2: 3.29829  Sterimol/B3: 3.66653
  Sterimol/B4: 9.94928  Sterimol/L: 16.5085 
 
 Surface and Volume Properties
  Accessible surface: 596.377  Positive charged surface: 402.853  Negative charged surface: 188.115  Volume: 328.125
  Hydrophobic surface: 410.331  Hydrophilic surface: 186.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.