MMsINC Database Search


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MMsINC code: MMs02609622

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)c1cc2cccnc2nc1C

InChI:

InChI=1/C16H13N3O/c1-11-14(10-12-6-5-9-17-15(12)18-11)16(20)19-13-7-3-2-4-8-13/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9421 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.70828	SlogP: 3.19052	Reactive groups: 0

Topological Properties
Globularity: 0.014051	Sterimol/B1: 2.21827	Sterimol/B2: 2.25189	Sterimol/B3: 2.96099
Sterimol/B4: 7.29871	Sterimol/L: 16.2524

Surface and Volume Properties
Accessible surface: 487.419	Positive charged surface: 290.323	Negative charged surface: 192.354	Volume: 254.5
Hydrophobic surface: 422.331	Hydrophilic surface: 65.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.