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IBS-ZINC01691240

 MMsINC code: MMs01771811
Type: Neutral
Formula: C5H8N4O2
SMILES:   O=C1NC(=O)N(C)C(N)=C1N
InChI:   InChI=1/C5H8N4O2/c1-9-3(7)2(6)4(10)8-5(9)11/h6-7H2,1H3,(H,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.145 g/mol  logS: -0.11009  SlogP: -1.7455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231806  Sterimol/B1: 2.09816  Sterimol/B2: 2.51308  Sterimol/B3: 3.52595
  Sterimol/B4: 4.78858  Sterimol/L: 9.21991 
 
 Surface and Volume Properties
  Accessible surface: 308.031  Positive charged surface: 221.388  Negative charged surface: 86.6433  Volume: 129.875
  Hydrophobic surface: 79.6623  Hydrophilic surface: 228.3687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.