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PUBCHEM-ZINC04306441

 MMsINC code: MMs03112780
Type: Neutral
Formula: C14H22N6O4
SMILES:   O1C(CN(CC1C)c1nc(N2CCOCC2)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C14H22N6O4/c1-9-7-19(8-10(2)24-9)14-16-12(15)11(20(21)22)13(17-14)18-3-5-23-6-4-18/h9-10H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=149.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.368 g/mol  logS: -3.11531  SlogP: 0.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140629  Sterimol/B1: 2.22096  Sterimol/B2: 5.06258  Sterimol/B3: 5.6685
  Sterimol/B4: 5.76443  Sterimol/L: 13.3197 
 
 Surface and Volume Properties
  Accessible surface: 569.81  Positive charged surface: 422.743  Negative charged surface: 147.066  Volume: 302.875
  Hydrophobic surface: 334.383  Hydrophilic surface: 235.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.