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NCID-ZINC01585079

 MMsINC code: MMs02241568
Type: Neutral
Formula: C11H19N5O3
SMILES:   OCCN1CCN(CC1)Cc1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C11H19N5O3/c1-13-10(12-8-11(13)16(18)19)9-15-4-2-14(3-5-15)6-7-17/h8,17H,2-7,9H2,1H3

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Potential Energy
Epot(MMFF94)=73.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.305 g/mol  logS: -0.53206  SlogP: 0.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10088  Sterimol/B1: 2.78201  Sterimol/B2: 2.81931  Sterimol/B3: 4.60938
  Sterimol/B4: 5.77212  Sterimol/L: 14.5939 
 
 Surface and Volume Properties
  Accessible surface: 490.723  Positive charged surface: 379.043  Negative charged surface: 111.68  Volume: 250.5
  Hydrophobic surface: 346.628  Hydrophilic surface: 144.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02241569
NCID-ZINC01585079