MMsINC Database Search


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MMsINC code: MMs02109012

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C18H17N3O4/c1-22-15-6-12-13(7-16(15)23-2)20-9-21-18(12)19-8-11-3-4-14-17(5-11)25-10-24-14/h3-7,9H,8,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1373 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.0659	SlogP: 3.2542	Reactive groups: 0

Topological Properties
Globularity: 0.049111	Sterimol/B1: 2.56979	Sterimol/B2: 3.73591	Sterimol/B3: 3.84446
Sterimol/B4: 9.30365	Sterimol/L: 17.8438

Surface and Volume Properties
Accessible surface: 599.365	Positive charged surface: 452.592	Negative charged surface: 140.521	Volume: 310
Hydrophobic surface: 446.069	Hydrophilic surface: 153.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.