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PUBCHEM-ZINC05501911

 MMsINC code: MMs03289180
Type: Ionized
Formula: C10H19N4O3+
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])C[NH+](CC)CC
InChI:   InChI=1/C10H18N4O3/c1-3-12(4-2)7-9(15)8-13-6-5-11-10(13)14(16)17/h5-6,9,15H,3-4,7-8H2,1-2H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -1.60046  SlogP: -0.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980391  Sterimol/B1: 2.16843  Sterimol/B2: 2.70635  Sterimol/B3: 3.98012
  Sterimol/B4: 6.43001  Sterimol/L: 13.1946 
 
 Surface and Volume Properties
  Accessible surface: 463.247  Positive charged surface: 312.198  Negative charged surface: 151.049  Volume: 234.25
  Hydrophobic surface: 274.069  Hydrophilic surface: 189.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03289179
PUBCHEM-ZINC05501911