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NCID-ZINC01607781

 MMsINC code: MMs02259442
Type: Neutral
Formula: C10H16N4O3
SMILES:   OC(CN1C(C)C1C)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C10H16N4O3/c1-7-8(2)13(7)6-9(15)5-12-4-3-11-10(12)14(16)17/h3-4,7-9,15H,5-6H2,1-2H3/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=85.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -1.77369  SlogP: 0.5112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957135  Sterimol/B1: 2.51731  Sterimol/B2: 2.56067  Sterimol/B3: 4.38515
  Sterimol/B4: 6.02451  Sterimol/L: 13.2143 
 
 Surface and Volume Properties
  Accessible surface: 459.898  Positive charged surface: 289.261  Negative charged surface: 170.637  Volume: 224.625
  Hydrophobic surface: 308.393  Hydrophilic surface: 151.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02259443
NCID-ZINC01607781