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PUBCHEM-ZINC05028962

 MMsINC code: MMs03190646
Type: Neutral
Formula: C14H23N7O3
SMILES:   O1CCCC1CNc1nc(N2CCN(CC2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C14H23N7O3/c1-19-4-6-20(7-5-19)13-11(21(22)23)12(15)17-14(18-13)16-9-10-3-2-8-24-10/h10H,2-9H2,1H3,(H3,15,16,17,18)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.384 g/mol  logS: -2.48873  SlogP: 0.3097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582539  Sterimol/B1: 2.16848  Sterimol/B2: 3.57704  Sterimol/B3: 3.61117
  Sterimol/B4: 8.41396  Sterimol/L: 17.1301 
 
 Surface and Volume Properties
  Accessible surface: 599.816  Positive charged surface: 484.679  Negative charged surface: 115.137  Volume: 308.375
  Hydrophobic surface: 399.713  Hydrophilic surface: 200.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03190647
PUBCHEM-ZINC05028962