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NCID-ZINC05339776

 MMsINC code: MMs02452653
Type: Neutral
Formula: C12H15N5O5
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CCN(CC1)CCO
InChI:   InChI=1/C12H15N5O5/c18-8-7-14-3-5-15(6-4-14)10-2-1-9(16(19)20)11-12(10)17(21)22-13-11/h1-2,18H,3-8H2

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Potential Energy
Epot(MMFF94)=205.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.282 g/mol  logS: -2.73465  SlogP: -0.5163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837825  Sterimol/B1: 2.99952  Sterimol/B2: 3.6592  Sterimol/B3: 3.66287
  Sterimol/B4: 6.30487  Sterimol/L: 15.7152 
 
 Surface and Volume Properties
  Accessible surface: 498.739  Positive charged surface: 291.87  Negative charged surface: 206.869  Volume: 256.625
  Hydrophobic surface: 281.75  Hydrophilic surface: 216.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02452654
NCID-ZINC05339776