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IBS-ZINC05025553

 MMsINC code: MMs01913767
Type: Neutral
Formula: C14H23N7O3
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])N1CCN(CC1)C
InChI:   InChI=1/C14H23N7O3/c1-19-4-6-20(7-5-19)14-17-12(15)11(21(22)23)13(18-14)16-9-10-3-2-8-24-10/h10H,2-9H2,1H3,(H3,15,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=98.464 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: 0.0401409  Sterimol/B1: 2.26533  Sterimol/B2: 3.07294  Sterimol/B3: 3.58611
  Sterimol/B4: 8.92131  Sterimol/L: 16.2677 
 
 Surface and Volume Properties
  Accessible surface: 598.807  Positive charged surface: 471.707  Negative charged surface: 127.1  Volume: 308.375
  Hydrophobic surface: 397.665  Hydrophilic surface: 201.142
 
 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


MMs01913768
IBS-ZINC05025553