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NCID-ZINC01671792

 MMsINC code: MMs02307894
Type: Neutral
Formula: C5H6N4O2
SMILES:   O=C(N)c1nc[nH]c1C(=O)N
InChI:   InChI=1/C5H6N4O2/c6-4(10)2-3(5(7)11)9-1-8-2/h1H,(H2,6,10)(H2,7,11)(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.129 g/mol  logS: -0.79918  SlogP: -1.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.57e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0978  Sterimol/B3: 2.5621
  Sterimol/B4: 6.19735  Sterimol/L: 9.70301 
 
 Surface and Volume Properties
  Accessible surface: 307.389  Positive charged surface: 223.201  Negative charged surface: 84.1882  Volume: 126.375
  Hydrophobic surface: 69.5399  Hydrophilic surface: 237.8491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.