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NCID-ZINC03590852

 MMsINC code: MMs02380636
Type: Neutral
Formula: C9H17N5O
SMILES:   O=C(NC(CC(N)=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)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=21.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.269 g/mol  logS: -1.05742  SlogP: -0.66323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0992872  Sterimol/B1: 2.93618  Sterimol/B2: 3.33368  Sterimol/B3: 3.67937
  Sterimol/B4: 5.48281  Sterimol/L: 13.5124 
 
 Surface and Volume Properties
  Accessible surface: 437.546  Positive charged surface: 318.067  Negative charged surface: 119.479  Volume: 207
  Hydrophobic surface: 192.276  Hydrophilic surface: 245.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02380637
NCID-ZINC03590852