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PUBCHEM-ZINC06381947

 MMsINC code: MMs03696493
Type: Neutral
Formula: C11H21N5
SMILES:   n1c(NCCCN(CC)CC)ccnc1N
InChI:   InChI=1/C11H21N5/c1-3-16(4-2)9-5-7-13-10-6-8-14-11(12)15-10/h6,8H,3-5,7,9H2,1-2H3,(H3,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-14.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -1.47216  SlogP: 1.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454855  Sterimol/B1: 2.21197  Sterimol/B2: 2.45106  Sterimol/B3: 4.32704
  Sterimol/B4: 6.32291  Sterimol/L: 15.547 
 
 Surface and Volume Properties
  Accessible surface: 498.441  Positive charged surface: 397.339  Negative charged surface: 101.102  Volume: 238
  Hydrophobic surface: 307.356  Hydrophilic surface: 191.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03696494
PUBCHEM-ZINC06381947