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PUBCHEM-ZINC06621901

 MMsINC code: MMs03825507
Type: Neutral
Formula: C13H15N3O2
SMILES:   O=C1c2n3CC(N)Cc3c(c2C(=O)C(=N)C1C)C
InChI:   InChI=1/C13H15N3O2/c1-5-8-3-7(14)4-16(8)11-9(5)13(18)10(15)6(2)12(11)17/h6-7,15H,3-4,14H2,1-2H3/b15-10-/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -1.43811  SlogP: 0.98116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946483  Sterimol/B1: 1.99664  Sterimol/B2: 3.05332  Sterimol/B3: 3.51079
  Sterimol/B4: 7.49334  Sterimol/L: 12.7161 
 
 Surface and Volume Properties
  Accessible surface: 452.088  Positive charged surface: 300.697  Negative charged surface: 151.392  Volume: 229.25
  Hydrophobic surface: 238.64  Hydrophilic surface: 213.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03825508
PUBCHEM-ZINC06621901