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IBS-ZINC04811979

 MMsINC code: MMs01895575
Type: Ionized
Formula: C13H23N4O3+
SMILES:   O=C\1N(CCCC)C(=O)NC(=O)/C/1=C\NCC[NH+](C)C
InChI:   InChI=1/C13H22N4O3/c1-4-5-7-17-12(19)10(11(18)15-13(17)20)9-14-6-8-16(2)3/h9,14H,4-8H2,1-3H3,(H,15,18,20)/p+1/b10-9-

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Potential Energy
Epot(MMFF94)=-4.10282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -1.3886  SlogP: -1.5171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378136  Sterimol/B1: 2.14382  Sterimol/B2: 2.30636  Sterimol/B3: 3.91387
  Sterimol/B4: 8.89655  Sterimol/L: 15.9487 
 
 Surface and Volume Properties
  Accessible surface: 562.226  Positive charged surface: 437.29  Negative charged surface: 124.936  Volume: 282.875
  Hydrophobic surface: 334.337  Hydrophilic surface: 227.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01895572
IBS-ZINC04811979