MMsINC Database Search


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MMsINC code: MMs00853251

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O1c2c(-c3n(ncc3C1=O)CC(=O)Nc1ncc(cc1)C)cccc2

InChI:

InChI=1/C18H14N4O3/c1-11-6-7-15(19-8-11)21-16(23)10-22-17-12-4-2-3-5-14(12)25-18(24)13(17)9-20-22/h2-9H,10H2,1H3,(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3368 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -4.20043	SlogP: 2.69122	Reactive groups: 0

Topological Properties
Globularity: 0.127931	Sterimol/B1: 2.74965	Sterimol/B2: 5.15917	Sterimol/B3: 5.46791
Sterimol/B4: 5.88129	Sterimol/L: 15.1204

Surface and Volume Properties
Accessible surface: 561.236	Positive charged surface: 345.775	Negative charged surface: 215.46	Volume: 302.875
Hydrophobic surface: 428.001	Hydrophilic surface: 133.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.