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PUBCHEM-ZINC05114520

 MMsINC code: MMs03202655
Type: Neutral
Formula: C10H16N4O3
SMILES:   OC(CN1CC1(C)C)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C10H16N4O3/c1-10(2)7-13(10)6-8(15)5-12-4-3-11-9(12)14(16)17/h3-4,8,15H,5-7H2,1-2H3/t8-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=77.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -1.77369  SlogP: 0.5128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0951542  Sterimol/B1: 2.10048  Sterimol/B2: 3.71751  Sterimol/B3: 4.78074
  Sterimol/B4: 4.99279  Sterimol/L: 13.6208 
 
 Surface and Volume Properties
  Accessible surface: 457.166  Positive charged surface: 281.445  Negative charged surface: 175.721  Volume: 224.375
  Hydrophobic surface: 315.254  Hydrophilic surface: 141.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03202656
PUBCHEM-ZINC05114520