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NCID-ZINC04963836

 MMsINC code: MMs02420480
Type: Neutral
Formula: C9H15N5O3
SMILES:   O=C1NC(=NC(N)=C1)NCCCC(N)C(O)=O
InChI:   InChI=1/C9H15N5O3/c10-5(8(16)17)2-1-3-12-9-13-6(11)4-7(15)14-9/h4-5H,1-3,10H2,(H,16,17)(H4,11,12,13,14,15)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-22.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.251 g/mol  logS: -0.64468  SlogP: -1.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358896  Sterimol/B1: 3.04986  Sterimol/B2: 3.15213  Sterimol/B3: 3.93482
  Sterimol/B4: 4.21417  Sterimol/L: 14.7662 
 
 Surface and Volume Properties
  Accessible surface: 469.902  Positive charged surface: 332.807  Negative charged surface: 137.095  Volume: 217.125
  Hydrophobic surface: 137.455  Hydrophilic surface: 332.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.