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PUBCHEM-ZINC05611470

 MMsINC code: MMs03323761
Type: Ionized
Formula: C10H18N3O2+
SMILES:   O=C1NC(=O)NC12CC([NH+](CC2C)C)C
InChI:   InChI=1/C10H17N3O2/c1-6-5-13(3)7(2)4-10(6)8(14)11-9(15)12-10/h6-7H,4-5H2,1-3H3,(H2,11,12,14,15)/p+1/t6-,7-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.95086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.09534  SlogP: -1.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29556  Sterimol/B1: 2.46318  Sterimol/B2: 2.78087  Sterimol/B3: 4.76812
  Sterimol/B4: 6.44091  Sterimol/L: 11.0477 
 
 Surface and Volume Properties
  Accessible surface: 397.084  Positive charged surface: 294.69  Negative charged surface: 102.394  Volume: 206.625
  Hydrophobic surface: 199.628  Hydrophilic surface: 197.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03323760
PUBCHEM-ZINC05611470