MMsINC Database Search


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MMsINC code: MMs02130548

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O(c1cccnc1)c1ncc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C17H14N4O2/c22-17(20-13-5-2-1-3-6-13)21-14-8-9-16(19-11-14)23-15-7-4-10-18-12-15/h1-12H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.737 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -2.82974	SlogP: 3.9129	Reactive groups: 0

Topological Properties
Globularity: 0.0308509	Sterimol/B1: 3.12721	Sterimol/B2: 3.19056	Sterimol/B3: 3.61279
Sterimol/B4: 4.54539	Sterimol/L: 18.8057

Surface and Volume Properties
Accessible surface: 567.884	Positive charged surface: 378.695	Negative charged surface: 189.189	Volume: 288.375
Hydrophobic surface: 483.455	Hydrophilic surface: 84.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.