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NCID-ZINC03592732

 MMsINC code: MMs02380680
Type: Neutral
Formula: C7H17N3
SMILES:   N1CCC(N)(CC1)CCN
InChI:   InChI=1/C7H17N3/c8-4-1-7(9)2-5-10-6-3-7/h10H,1-6,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: 0.50565  SlogP: -0.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190265  Sterimol/B1: 2.40475  Sterimol/B2: 2.9238  Sterimol/B3: 3.79698
  Sterimol/B4: 5.19035  Sterimol/L: 10.5416 
 
 Surface and Volume Properties
  Accessible surface: 336.88  Positive charged surface: 287.392  Negative charged surface: 49.488  Volume: 154.625
  Hydrophobic surface: 207.447  Hydrophilic surface: 129.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02380682
NCID-ZINC03592732


MMs02380681
NCID-ZINC03592732