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OAKWOOD-ZINC04243963

 MMsINC code: MMs02549199
Type: Neutral
Formula: C8H15N3
SMILES:   n1ccn(CCC)c1CNC
InChI:   InChI=1/C8H15N3/c1-3-5-11-6-4-10-8(11)7-9-2/h4,6,9H,3,5,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.229 g/mol  logS: 0.01559  SlogP: 1.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129995  Sterimol/B1: 2.16567  Sterimol/B2: 2.89362  Sterimol/B3: 3.03905
  Sterimol/B4: 7.8803  Sterimol/L: 10.3244 
 
 Surface and Volume Properties
  Accessible surface: 376.603  Positive charged surface: 305.866  Negative charged surface: 70.7363  Volume: 170.5
  Hydrophobic surface: 292.025  Hydrophilic surface: 84.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02549200
OAKWOOD-ZINC04243963


MMs02549201
OAKWOOD-ZINC04243963