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NCID-ZINC01766437

 MMsINC code: MMs02369875
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+/m1/s1

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Potential Energy
Epot(MMFF94)=-20.6069 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: 0.0326838  Sterimol/B1: 2.88991  Sterimol/B2: 3.33364  Sterimol/B3: 3.60133
  Sterimol/B4: 3.78097  Sterimol/L: 16.1151 
 
 Surface and Volume Properties
  Accessible surface: 457.297  Positive charged surface: 363.487  Negative charged surface: 93.8096  Volume: 213.875
  Hydrophobic surface: 212.946  Hydrophilic surface: 244.351
 
 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


MMs02369876
NCID-ZINC01766437