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ACROSORGANICS-ZINC01664322

 MMsINC code: MMs00010368
Type: Neutral
Formula: C4H7N5O
SMILES:   O=C1NC(=NC(N)=C1N)N
InChI:   InChI=1/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.692244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.134 g/mol  logS: -0.41684  SlogP: -2.4826  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.12811e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 3.91536
  Sterimol/B4: 4.57265  Sterimol/L: 9.2882 
 
 Surface and Volume Properties
  Accessible surface: 290.705  Positive charged surface: 212.231  Negative charged surface: 78.4734  Volume: 117.25
  Hydrophobic surface: 8.78607  Hydrophilic surface: 281.91893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.