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NCID-ZINC03590852

 MMsINC code: MMs02380637
Type: Ionized
Formula: C9H18N5O+
SMILES:   O=C(NC(CC(=[NH2+])N)C)C1N=C(N)CC1
InChI:   InChI=1/C9H17N5O/c1-5(4-7(10)11)13-9(15)6-2-3-8(12)14-6/h5-6H,2-4H2,1H3,(H3,10,11)(H2,12,14)(H,13,15)/p+1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-8.72556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.277 g/mol  logS: -1.03303  SlogP: -2.4829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049548  Sterimol/B1: 2.90557  Sterimol/B2: 3.04991  Sterimol/B3: 3.05544
  Sterimol/B4: 5.60725  Sterimol/L: 13.5861 
 
 Surface and Volume Properties
  Accessible surface: 446.604  Positive charged surface: 353.348  Negative charged surface: 93.2557  Volume: 210.75
  Hydrophobic surface: 199.221  Hydrophilic surface: 247.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs02380636
NCID-ZINC03590852