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PUBCHEM-ZINC06565917

 MMsINC code: MMs03801137
Type: Neutral
Formula: C3H6N4O2
SMILES:   ON(O)Nc1[nH]ccn1
InChI:   InChI=1/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2,8-9H,(H2,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.107 g/mol  logS: 0.10157  SlogP: -0.183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728081  Sterimol/B1: 2.97267  Sterimol/B2: 2.99332  Sterimol/B3: 3.14386
  Sterimol/B4: 3.64531  Sterimol/L: 9.98357 
 
 Surface and Volume Properties
  Accessible surface: 303.862  Positive charged surface: 203.243  Negative charged surface: 100.618  Volume: 108.25
  Hydrophobic surface: 83.4027  Hydrophilic surface: 220.4593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.