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NCID-ZINC01766429

 MMsINC code: MMs02369869
Type: Neutral
Formula: C9H19N5O
SMILES:   O=C(NCCNC(N)=N)C1CC(N)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)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-19.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.285 g/mol  logS: -0.28564  SlogP: -1.28693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432863  Sterimol/B1: 2.9554  Sterimol/B2: 3.50559  Sterimol/B3: 3.61191
  Sterimol/B4: 3.77596  Sterimol/L: 15.9573 
 
 Surface and Volume Properties
  Accessible surface: 453.007  Positive charged surface: 354.387  Negative charged surface: 98.6196  Volume: 211.75
  Hydrophobic surface: 210.322  Hydrophilic surface: 242.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02369870
NCID-ZINC01766429