MMsINC Database Search


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MMsINC code: MMs00834206

Type: Ionized
Formula: C₁₇H₁₄N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-17(22)15(10-12-6-2-1-3-7-12)20-16-13-8-4-5-9-14(13)18-11-19-16/h1-9,11,15H,10H2,(H,21,22)(H,18,19,20)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3282 kcal/mol

Physical Properties
Molecular Weight: 292.318 g/mol	logS: -4.3278	SlogP: 1.40287	Reactive groups: 0

Topological Properties
Globularity: 0.197923	Sterimol/B1: 2.56812	Sterimol/B2: 2.97585	Sterimol/B3: 4.95767
Sterimol/B4: 8.87664	Sterimol/L: 12.44

Surface and Volume Properties
Accessible surface: 492.006	Positive charged surface: 275.594	Negative charged surface: 214.104	Volume: 279.25
Hydrophobic surface: 358.988	Hydrophilic surface: 133.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00834205
CHEMDIV-ZINC00132678