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PUBCHEM-ZINC05605752

 MMsINC code: MMs03322718
Type: Neutral
Formula: C6H11N5O
SMILES:   O=C(NN)C(N)Cc1[nH]cnc1
InChI:   InChI=1/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.188 g/mol  logS: -0.1269  SlogP: -1.73063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712433  Sterimol/B1: 2.35391  Sterimol/B2: 2.73377  Sterimol/B3: 3.18179
  Sterimol/B4: 5.263  Sterimol/L: 12.4503 
 
 Surface and Volume Properties
  Accessible surface: 358.168  Positive charged surface: 272.485  Negative charged surface: 85.6826  Volume: 154.875
  Hydrophobic surface: 140.403  Hydrophilic surface: 217.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03322719
PUBCHEM-ZINC05605752