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PUBCHEM-ZINC05117606

 MMsINC code: MMs03205178
Type: Ionized
Formula: C10H17N4O4+
SMILES:   O1CC[NH+](CC1)CC(O)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C10H16N4O4/c15-9(7-12-3-5-18-6-4-12)8-13-2-1-11-10(13)14(16)17/h1-2,9,15H,3-8H2/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=71.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.27 g/mol  logS: -1.23752  SlogP: -1.6663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127931  Sterimol/B1: 2.78354  Sterimol/B2: 3.38845  Sterimol/B3: 4.27105
  Sterimol/B4: 5.83026  Sterimol/L: 13.5992 
 
 Surface and Volume Properties
  Accessible surface: 458.319  Positive charged surface: 333.426  Negative charged surface: 124.893  Volume: 230.875
  Hydrophobic surface: 294.251  Hydrophilic surface: 164.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03205177
PUBCHEM-ZINC05117606