MMsINC Database Search


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MMsINC code: MMs01932756

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

o1c2c(ncnc2Nc2ccc(NC(=O)C)cc2)c2c1cccc2

InChI:

InChI=1/C18H14N4O2/c1-11(23)21-12-6-8-13(9-7-12)22-18-17-16(19-10-20-18)14-4-2-3-5-15(14)24-17/h2-10H,1H3,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8438 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -5.68958	SlogP: 4.078	Reactive groups: 0

Topological Properties
Globularity: 0.00985268	Sterimol/B1: 2.58816	Sterimol/B2: 2.7225	Sterimol/B3: 3.87644
Sterimol/B4: 5.17845	Sterimol/L: 18.771

Surface and Volume Properties
Accessible surface: 560.622	Positive charged surface: 346.233	Negative charged surface: 208.739	Volume: 294.375
Hydrophobic surface: 421.818	Hydrophilic surface: 138.804

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.