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NCID-ZINC02004224

 MMsINC code: MMs02377412
Type: Ionized
Formula: C9H15N4O3+
SMILES:   O1C(CO)C([NH3+])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)/p+1/t5-,6+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.12624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -0.34623  SlogP: -1.9893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719388  Sterimol/B1: 2.73307  Sterimol/B2: 3.21957  Sterimol/B3: 3.92735
  Sterimol/B4: 5.4417  Sterimol/L: 12.5644 
 
 Surface and Volume Properties
  Accessible surface: 417.455  Positive charged surface: 296.292  Negative charged surface: 121.163  Volume: 206
  Hydrophobic surface: 164.696  Hydrophilic surface: 252.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02377411
NCID-ZINC02004224