MMsINC Database Search


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MMsINC code: MMs00249766

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ccccc1C)c1c2nccnc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.241 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.81454	SlogP: 3.19052	Reactive groups: 0

Topological Properties
Globularity: 0.0196758	Sterimol/B1: 2.19861	Sterimol/B2: 2.99184	Sterimol/B3: 3.22109
Sterimol/B4: 6.81567	Sterimol/L: 14.4926

Surface and Volume Properties
Accessible surface: 483.703	Positive charged surface: 309.11	Negative charged surface: 174.593	Volume: 254.75
Hydrophobic surface: 426.845	Hydrophilic surface: 56.858

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.