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IBS-ZINC05165018

 MMsINC code: MMs01927358
Type: Neutral
Formula: C14H25N7O3
SMILES:   O(CCCNc1nc(N2CCN(CC2)CC)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C14H25N7O3/c1-3-19-6-8-20(9-7-19)13-11(21(22)23)12(15)17-14(18-13)16-5-4-10-24-2/h3-10H2,1-2H3,(H3,15,16,17,18)

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Potential Energy
Epot(MMFF94)=80.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.4 g/mol  logS: -2.46533  SlogP: 0.5573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436053  Sterimol/B1: 2.34424  Sterimol/B2: 2.7866  Sterimol/B3: 4.52988
  Sterimol/B4: 8.78557  Sterimol/L: 18.9047 
 
 Surface and Volume Properties
  Accessible surface: 631.835  Positive charged surface: 507.587  Negative charged surface: 124.248  Volume: 320.5
  Hydrophobic surface: 407.359  Hydrophilic surface: 224.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01927359
IBS-ZINC05165018