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ANALYTICONDISCOVERY-ZINC02243505

 MMsINC code: MMs00025874
Type: Neutral
Formula: C5H11N3O
SMILES:   O=C(N)C1NCCNC1
InChI:   InChI=1/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.163 g/mol  logS: 0.44818  SlogP: -1.9669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132532  Sterimol/B1: 2.97211  Sterimol/B2: 2.97464  Sterimol/B3: 3.26364
  Sterimol/B4: 3.80199  Sterimol/L: 9.90728 
 
 Surface and Volume Properties
  Accessible surface: 303.081  Positive charged surface: 249.937  Negative charged surface: 53.1438  Volume: 126
  Hydrophobic surface: 145.735  Hydrophilic surface: 157.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00025875
ANALYTICONDISCOVERY-ZINC02243505