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MMsINC code: MMs03285597

Type: Ionized
Formula: C₁₈H₁₅N₄O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C=1NCCCN=1

InChI:

InChI=1/C18H16N4O2/c23-18(24)12-4-2-11(3-5-12)17-21-14-7-6-13(10-15(14)22-17)16-19-8-1-9-20-16/h2-7,10H,1,8-9H2,(H,19,20)(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3425 kcal/mol

Physical Properties
Molecular Weight: 319.344 g/mol	logS: -5.3116	SlogP: 1.3333	Reactive groups: 0

Topological Properties
Globularity: 0.011227	Sterimol/B1: 2.75515	Sterimol/B2: 3.27713	Sterimol/B3: 3.66287
Sterimol/B4: 5.04558	Sterimol/L: 19.397

Surface and Volume Properties
Accessible surface: 561.627	Positive charged surface: 341.832	Negative charged surface: 219.796	Volume: 300.75
Hydrophobic surface: 395.514	Hydrophilic surface: 166.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03285596
PUBCHEM-ZINC05491222