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PUBCHEM-ZINC05274822

 MMsINC code: MMs03229695
Type: Neutral
Formula: C15H18N6O
SMILES:   O=C1N(N)C(=NN=C1C)NCCc1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C15H18N6O/c1-9-3-4-13-12(7-9)11(8-18-13)5-6-17-15-20-19-10(2)14(22)21(15)16/h3-4,7-8,18H,5-6,16H2,1-2H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.35 g/mol  logS: -3.35377  SlogP: 1.05619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982599  Sterimol/B1: 2.21915  Sterimol/B2: 3.19926  Sterimol/B3: 5.07834
  Sterimol/B4: 7.91097  Sterimol/L: 15.8813 
 
 Surface and Volume Properties
  Accessible surface: 559.852  Positive charged surface: 351.375  Negative charged surface: 203.979  Volume: 284.125
  Hydrophobic surface: 353.16  Hydrophilic surface: 206.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.