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PUBCHEM-ZINC05117606

 MMsINC code: MMs03205177
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-/m1/s1

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Potential Energy
Epot(MMFF94)=82.4617 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: 0.105052  Sterimol/B1: 2.48273  Sterimol/B2: 3.28542  Sterimol/B3: 3.72602
  Sterimol/B4: 5.82106  Sterimol/L: 13.4154 
 
 Surface and Volume Properties
  Accessible surface: 457.938  Positive charged surface: 330.627  Negative charged surface: 127.311  Volume: 227.5
  Hydrophobic surface: 305.087  Hydrophilic surface: 152.851
 
 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


MMs03205178
PUBCHEM-ZINC05117606