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ACROSORGANICS-ZINC01236370

 MMsINC code: MMs00008690
Type: Neutral
Formula: C4H5N3O2
SMILES:   O=C1NC(=O)NC=C1N
InChI:   InChI=1/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.98851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.103 g/mol  logS: -0.16996  SlogP: -1.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.12746e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09799  Sterimol/B3: 2.42394
  Sterimol/B4: 5.20274  Sterimol/L: 9.04011 
 
 Surface and Volume Properties
  Accessible surface: 264.34  Positive charged surface: 159.204  Negative charged surface: 105.136  Volume: 103.125
  Hydrophobic surface: 49.786  Hydrophilic surface: 214.554
 
 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.