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ASINEX-ZINC04130132

MMsINC code: MMs00307329

Type: Ionized
Formula: C₉H₉N₄O-

SMILES:

O(CC)c1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C9H9N4O/c1-2-14-8-5-3-7(4-6-8)9-10-12-13-11-9/h3-6H,2H2,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7896 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.198 g/mol	logS: -2.4231	SlogP: 0.8945	Reactive groups: 0

Topological Properties
Globularity: 0.0129964	Sterimol/B1: 2.38212	Sterimol/B2: 2.38527	Sterimol/B3: 3.64816
Sterimol/B4: 3.86965	Sterimol/L: 14.2666

Surface and Volume Properties
Accessible surface: 394.008	Positive charged surface: 192.31	Negative charged surface: 201.699	Volume: 177.25
Hydrophobic surface: 243.312	Hydrophilic surface: 150.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00307328
ASINEX-ZINC04130132