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NCID-ZINC00395846

 MMsINC code: MMs02215460
Type: Neutral
Formula: C9H17N3O2
SMILES:   O=C(N)CNC(=O)NC1CCCCC1
InChI:   InChI=1/C9H17N3O2/c10-8(13)6-11-9(14)12-7-4-2-1-3-5-7/h7H,1-6H2,(H2,10,13)(H2,11,12,14)

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Potential Energy
Epot(MMFF94)=-9.94907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -1.35403  SlogP: 0.1036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0512823  Sterimol/B1: 2.88304  Sterimol/B2: 3.40159  Sterimol/B3: 3.47828
  Sterimol/B4: 3.90546  Sterimol/L: 14.7167 
 
 Surface and Volume Properties
  Accessible surface: 427.044  Positive charged surface: 325.325  Negative charged surface: 101.719  Volume: 195.5
  Hydrophobic surface: 246.395  Hydrophilic surface: 180.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.