MMsINC Database Search


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MMsINC code: MMs03106876

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc(-n2ccnc2)ccn1

InChI:

InChI=1/C14H10N4O2/c1-2-11-12(20-9-19-11)7-10(1)14-16-4-3-13(17-14)18-6-5-15-8-18/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7134 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -3.56185	SlogP: 2.058	Reactive groups: 0

Topological Properties
Globularity: 0.0049204	Sterimol/B1: 2.15808	Sterimol/B2: 2.86504	Sterimol/B3: 3.34359
Sterimol/B4: 6.47779	Sterimol/L: 15.6009

Surface and Volume Properties
Accessible surface: 468.619	Positive charged surface: 315.144	Negative charged surface: 147.939	Volume: 240
Hydrophobic surface: 344.371	Hydrophilic surface: 124.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.