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NCID-ZINC04353493

 MMsINC code: MMs02383836
Type: Neutral
Formula: C13H21N5
SMILES:   [nH]1ncc2c1ncnc2NCC(CCCC)CC
InChI:   InChI=1/C13H21N5/c1-3-5-6-10(4-2)7-14-12-11-8-17-18-13(11)16-9-15-12/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=32.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -4.23431  SlogP: 2.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691644  Sterimol/B1: 2.42271  Sterimol/B2: 2.55564  Sterimol/B3: 3.99937
  Sterimol/B4: 8.21573  Sterimol/L: 15.2471 
 
 Surface and Volume Properties
  Accessible surface: 515.035  Positive charged surface: 400.229  Negative charged surface: 109.491  Volume: 259.625
  Hydrophobic surface: 334.647  Hydrophilic surface: 180.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.