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NCID-ZINC01766437

 MMsINC code: MMs02369876
Type: Ionized
Formula: C9H21N5O+2
SMILES:   O=C(NCCNC(=[NH2+])N)C1CC([NH3+])CC1
InChI:   InChI=1/C9H19N5O/c10-7-2-1-6(5-7)8(15)13-3-4-14-9(11)12/h6-7H,1-5,10H2,(H,13,15)(H4,11,12,14)/p+2/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-63.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.301 g/mol  logS: -0.23686  SlogP: -3.8234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679008  Sterimol/B1: 3.51748  Sterimol/B2: 3.54495  Sterimol/B3: 3.5509
  Sterimol/B4: 3.80278  Sterimol/L: 14.9658 
 
 Surface and Volume Properties
  Accessible surface: 466.844  Positive charged surface: 405.591  Negative charged surface: 61.2521  Volume: 217.25
  Hydrophobic surface: 231.715  Hydrophilic surface: 235.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 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:


MMs02369875
NCID-ZINC01766437