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ASINEX-ZINC04703055

 MMsINC code: MMs00361949
Type: Ionized
Formula: C9H18N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(=O)NC
InChI:   InChI=1/C9H17N3O3/c1-10-8(13)9(14)11-2-3-12-4-6-15-7-5-12/h2-7H2,1H3,(H,10,13)(H,11,14)/p+1

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Potential Energy
Epot(MMFF94)=54.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.261 g/mol  logS: -0.10066  SlogP: -3.2363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708965  Sterimol/B1: 2.77424  Sterimol/B2: 3.7376  Sterimol/B3: 3.79976
  Sterimol/B4: 4.17141  Sterimol/L: 14.6428 
 
 Surface and Volume Properties
  Accessible surface: 448.427  Positive charged surface: 385.038  Negative charged surface: 63.3892  Volume: 213.875
  Hydrophobic surface: 302.458  Hydrophilic surface: 145.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00361948
ASINEX-ZINC04703055