MMsINC Database Search


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MMsINC code: MMs01014298

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(NCc1ccccc1)c1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C21H18N4O/c1-15-24-19-8-5-13-22-20(19)25(15)18-11-9-17(10-12-18)21(26)23-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2142 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.40769	SlogP: 3.92532	Reactive groups: 0

Topological Properties
Globularity: 0.0646813	Sterimol/B1: 2.20631	Sterimol/B2: 2.82867	Sterimol/B3: 5.05937
Sterimol/B4: 7.90833	Sterimol/L: 17.8769

Surface and Volume Properties
Accessible surface: 626.53	Positive charged surface: 376.188	Negative charged surface: 250.342	Volume: 337
Hydrophobic surface: 545.845	Hydrophilic surface: 80.685

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.