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NCID-ZINC05339780

 MMsINC code: MMs02452659
Type: Neutral
Formula: C14H19N5O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CCN(CC1)CCCC
InChI:   InChI=1/C14H19N5O4/c1-2-3-6-16-7-9-17(10-8-16)12-5-4-11(18(20)21)13-14(12)19(22)23-15-13/h4-5H,2-3,6-10H2,1H3

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Potential Energy
Epot(MMFF94)=190.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.337 g/mol  logS: -3.98139  SlogP: 1.2915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666274  Sterimol/B1: 2.52747  Sterimol/B2: 3.39681  Sterimol/B3: 4.88148
  Sterimol/B4: 5.89747  Sterimol/L: 18.0565 
 
 Surface and Volume Properties
  Accessible surface: 541.385  Positive charged surface: 320.232  Negative charged surface: 221.153  Volume: 285
  Hydrophobic surface: 351.452  Hydrophilic surface: 189.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02452660
NCID-ZINC05339780