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NCID-ZINC04213470

 MMsINC code: MMs02383095
Type: Neutral
Formula: C10H13N3O2
SMILES:   O1c2c(OCC1CNC(N)=N)cccc2
InChI:   InChI=1/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.38619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.95502  SlogP: 0.30947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354782  Sterimol/B1: 2.62055  Sterimol/B2: 2.98413  Sterimol/B3: 3.59805
  Sterimol/B4: 4.69546  Sterimol/L: 13.7888 
 
 Surface and Volume Properties
  Accessible surface: 424.975  Positive charged surface: 290.565  Negative charged surface: 134.41  Volume: 195.125
  Hydrophobic surface: 264.451  Hydrophilic surface: 160.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02383096
NCID-ZINC04213470