MMsINC Database Search


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MMsINC code: MMs02609537

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(c1ccccc1-c1nc(ncc1)C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C17H16N4O3/c1-11-18-9-8-13(19-11)12-6-4-5-7-14(12)24-17-20-15(22-2)10-16(21-17)23-3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5552 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.6858	SlogP: 3.05152	Reactive groups: 0

Topological Properties
Globularity: 0.293566	Sterimol/B1: 2.96169	Sterimol/B2: 4.01936	Sterimol/B3: 5.17169
Sterimol/B4: 7.34268	Sterimol/L: 13.9618

Surface and Volume Properties
Accessible surface: 531.974	Positive charged surface: 382.365	Negative charged surface: 147.068	Volume: 305.625
Hydrophobic surface: 461.499	Hydrophilic surface: 70.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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.