MMsINC Database Search


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MMsINC code: MMs03491571

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O1c2cc(ccc2OC1)C\C=C(\NNc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C18H18N4O2/c1-12(6-7-13-8-9-16-17(10-13)24-11-23-16)21-22-18-19-14-4-2-3-5-15(14)20-18/h2-6,8-10,21H,7,11H2,1H3,(H2,19,20,22)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2627 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.0817	SlogP: 3.35457	Reactive groups: 0

Topological Properties
Globularity: 0.0635546	Sterimol/B1: 2.27688	Sterimol/B2: 2.90735	Sterimol/B3: 4.67182
Sterimol/B4: 9.30372	Sterimol/L: 16.7916

Surface and Volume Properties
Accessible surface: 595.121	Positive charged surface: 382.207	Negative charged surface: 212.913	Volume: 305.25
Hydrophobic surface: 455.72	Hydrophilic surface: 139.401

Pharmacophoric Properties
Hydrogen bond donors: 4	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.