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PUBCHEM-ZINC06693934

 MMsINC code: MMs03841855
Type: Tautomer
Formula: C18H17N5O
SMILES:   O=C1NN=C(C)C1N=Nc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C18H17N5O/c1-3-23-15-7-5-4-6-13(15)14-10-12(8-9-16(14)23)20-21-17-11(2)19-22-18(17)24/h4-10,17H,3H2,1-2H3,(H,22,24)/b21-20+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.368 g/mol  logS: -4.67843  SlogP: 4.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510176  Sterimol/B1: 2.48799  Sterimol/B2: 2.66515  Sterimol/B3: 4.94702
  Sterimol/B4: 8.08716  Sterimol/L: 16.3942 
 
 Surface and Volume Properties
  Accessible surface: 576.682  Positive charged surface: 327.84  Negative charged surface: 238.97  Volume: 306
  Hydrophobic surface: 434.767  Hydrophilic surface: 141.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03841854
PUBCHEM-ZINC06693934