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IBS-ZINC02029057

 MMsINC code: MMs01780910
Type: Neutral
Formula: C7H10N6O
SMILES:   OCCNc1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C7H10N6O/c8-5-4-6(11-3-10-5)13-7(12-4)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)=23.2417 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: 0.0203941  Sterimol/B1: 2.26956  Sterimol/B2: 2.62319  Sterimol/B3: 2.6953
  Sterimol/B4: 5.55719  Sterimol/L: 12.5266 
 
 Surface and Volume Properties
  Accessible surface: 391.192  Positive charged surface: 316.518  Negative charged surface: 74.6747  Volume: 169.125
  Hydrophobic surface: 122.652  Hydrophilic surface: 268.54
 
 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.