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PUBCHEM-ZINC06621900

 MMsINC code: MMs03825505
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.772 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: 0.135831  Sterimol/B1: 2.00871  Sterimol/B2: 2.87163  Sterimol/B3: 3.94343
  Sterimol/B4: 7.39735  Sterimol/L: 11.773 
 
 Surface and Volume Properties
  Accessible surface: 447.724  Positive charged surface: 298.389  Negative charged surface: 149.335  Volume: 230.625
  Hydrophobic surface: 244.477  Hydrophilic surface: 203.247
 
 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


MMs03825506
PUBCHEM-ZINC06621900