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NANOSIN-ZINC04644938

 MMsINC code: MMs02208680
Type: Neutral
Formula: C7H10N6O
SMILES:   OCCNc1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C7H10N6O/c8-5-4-6(11-3-10-4)13-7(12-5)9-1-2-14/h3,14H,1-2H2,(H4,8,9,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.198 g/mol  logS: -1.69974  SlogP: -0.6607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222849  Sterimol/B1: 2.60565  Sterimol/B2: 2.71249  Sterimol/B3: 3.11749
  Sterimol/B4: 5.62168  Sterimol/L: 13.0893 
 
 Surface and Volume Properties
  Accessible surface: 393.999  Positive charged surface: 331.974  Negative charged surface: 62.0256  Volume: 171.25
  Hydrophobic surface: 161.593  Hydrophilic surface: 232.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.