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NCID-ZINC05551938

 MMsINC code: MMs02474475
Type: Neutral
Formula: C9H14N4O3
SMILES:   O1C(CO)C(N)CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C9H14N4O3/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4,10H2,(H2,11,12,15)/t5-,6+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.37062  SlogP: -1.2725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145093  Sterimol/B1: 2.92088  Sterimol/B2: 3.84395  Sterimol/B3: 4.27737
  Sterimol/B4: 4.58254  Sterimol/L: 12.6785 
 
 Surface and Volume Properties
  Accessible surface: 416.106  Positive charged surface: 298.236  Negative charged surface: 117.87  Volume: 200.5
  Hydrophobic surface: 179.183  Hydrophilic surface: 236.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02474476
NCID-ZINC05551938