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ASINEX-ZINC00806923

 MMsINC code: MMs00173152
Type: Neutral
Formula: C7H13N3
SMILES:   n1n(CCC)c(N)c(c1)C
InChI:   InChI=1/C7H13N3/c1-3-4-10-7(8)6(2)5-9-10/h5H,3-4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.43652  SlogP: 1.45012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723406  Sterimol/B1: 2.41974  Sterimol/B2: 3.11237  Sterimol/B3: 3.55967
  Sterimol/B4: 4.10301  Sterimol/L: 11.2401 
 
 Surface and Volume Properties
  Accessible surface: 350.71  Positive charged surface: 257.874  Negative charged surface: 92.8362  Volume: 151.875
  Hydrophobic surface: 263.885  Hydrophilic surface: 86.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.