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PUBCHEM-ZINC05115422

 MMsINC code: MMs03203408
Type: Ionized
Formula: C10H18N5O2+
SMILES:   O=[N+]([O-])c1n(cnc1)CCN1CC[NH+](CC1)C
InChI:   InChI=1/C10H17N5O2/c1-12-2-4-13(5-3-12)6-7-14-9-11-8-10(14)15(16)17/h8-9H,2-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.287 g/mol  logS: -0.90483  SlogP: -1.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662588  Sterimol/B1: 3.02671  Sterimol/B2: 3.52  Sterimol/B3: 3.95917
  Sterimol/B4: 4.01869  Sterimol/L: 14.6972 
 
 Surface and Volume Properties
  Accessible surface: 458.505  Positive charged surface: 359.14  Negative charged surface: 99.3649  Volume: 232
  Hydrophobic surface: 317.188  Hydrophilic surface: 141.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03203407
PUBCHEM-ZINC05115422