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PUBCHEM-ZINC05117622

 MMsINC code: MMs03205191
Type: Neutral
Formula: C10H16N4O4
SMILES:   O1CCN(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/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=82.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.262 g/mol  logS: -1.26191  SlogP: -0.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103066  Sterimol/B1: 2.4392  Sterimol/B2: 3.26521  Sterimol/B3: 4.36221
  Sterimol/B4: 5.47853  Sterimol/L: 13.7575 
 
 Surface and Volume Properties
  Accessible surface: 458.071  Positive charged surface: 331.182  Negative charged surface: 126.889  Volume: 228.625
  Hydrophobic surface: 295.932  Hydrophilic surface: 162.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03205192
PUBCHEM-ZINC05117622