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PUBCHEM-ZINC00967246

 MMsINC code: MMs02745990
Type: Neutral
Formula: C5H8N4O2
SMILES:   O=C1N(C)C(=O)NC(N)=C1N
InChI:   InChI=1/C5H8N4O2/c1-9-4(10)2(6)3(7)8-5(9)11/h6-7H2,1H3,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.08282 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: 0.0180169  Sterimol/B1: 2.09895  Sterimol/B2: 2.51315  Sterimol/B3: 3.71081
  Sterimol/B4: 4.21712  Sterimol/L: 9.4381 
 
 Surface and Volume Properties
  Accessible surface: 312.831  Positive charged surface: 233.713  Negative charged surface: 79.1175  Volume: 129.5
  Hydrophobic surface: 85.7877  Hydrophilic surface: 227.0433
 
 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.