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PUBCHEM-ZINC05387776

 MMsINC code: MMs03255448
Type: Ionized
Formula: C11H16N3O3-
SMILES:   O=C(NCCCn1ccnc1)CCCC(=O)[O-]
InChI:   InChI=1/C11H17N3O3/c15-10(3-1-4-11(16)17)13-5-2-7-14-8-6-12-9-14/h6,8-9H,1-5,7H2,(H,13,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=2.16579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.267 g/mol  logS: -0.47935  SlogP: -0.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373948  Sterimol/B1: 2.097  Sterimol/B2: 3.11652  Sterimol/B3: 4.02799
  Sterimol/B4: 4.74944  Sterimol/L: 17.8889 
 
 Surface and Volume Properties
  Accessible surface: 495.324  Positive charged surface: 346.599  Negative charged surface: 148.725  Volume: 231.5
  Hydrophobic surface: 307.066  Hydrophilic surface: 188.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03255447
PUBCHEM-ZINC05387776