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ACROSORGANICS-ZINC04291242

 MMsINC code: MMs00018237
Type: Neutral
Formula: C3H5N3O
SMILES:   O=C(N)C(N)C#N
InChI:   InChI=1/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.093 g/mol  logS: 0.06217  SlogP: -1.67742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222095  Sterimol/B1: 2.64065  Sterimol/B2: 2.95707  Sterimol/B3: 3.16535
  Sterimol/B4: 4.56344  Sterimol/L: 7.70078 
 
 Surface and Volume Properties
  Accessible surface: 255.751  Positive charged surface: 151.071  Negative charged surface: 104.68  Volume: 91
  Hydrophobic surface: 17.675  Hydrophilic surface: 238.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.