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IBS-ZINC04306286

 MMsINC code: MMs01883738
Type: Neutral
Formula: C17H29N7O3
SMILES:   O1CCN(CC1)CCCNc1nc(NC2CCCCC2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C17H29N7O3/c18-15-14(24(25)26)16(20-13-5-2-1-3-6-13)22-17(21-15)19-7-4-8-23-9-11-27-12-10-23/h13H,1-12H2,(H4,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=38.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.465 g/mol  logS: -3.47831  SlogP: 1.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358798  Sterimol/B1: 2.56377  Sterimol/B2: 3.10452  Sterimol/B3: 3.61665
  Sterimol/B4: 9.87781  Sterimol/L: 18.3139 
 
 Surface and Volume Properties
  Accessible surface: 681.964  Positive charged surface: 534.58  Negative charged surface: 147.384  Volume: 359
  Hydrophobic surface: 470.922  Hydrophilic surface: 211.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules


MMs01883739
IBS-ZINC04306286