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BACHEM-ZINC02539727

 MMsINC code: MMs00483546
Type: Neutral
Formula: C7H11N3O2
SMILES:   OC(=O)C(N)Cc1n(cnc1)C
InChI:   InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: 0.24174  SlogP: -0.26633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117413  Sterimol/B1: 1.969  Sterimol/B2: 2.53048  Sterimol/B3: 3.68936
  Sterimol/B4: 5.84878  Sterimol/L: 11.3084 
 
 Surface and Volume Properties
  Accessible surface: 349.587  Positive charged surface: 264.187  Negative charged surface: 85.3999  Volume: 160.5
  Hydrophobic surface: 194.262  Hydrophilic surface: 155.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.