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MMsINC code: MMs03206515

Type: Ionized
Formula: C₁₈H₁₅N₄O₂-

SMILES:

O=C([O-])c1ccccc1-c1[nH]c2c(n1)cc(cc2)C=1NCCCN=1

InChI:

InChI=1/C18H16N4O2/c23-18(24)13-5-2-1-4-12(13)17-21-14-7-6-11(10-15(14)22-17)16-19-8-3-9-20-16/h1-2,4-7,10H,3,8-9H2,(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)=30.21 kcal/mol

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

Topological Properties
Globularity: 0.0217695	Sterimol/B1: 2.50946	Sterimol/B2: 2.53161	Sterimol/B3: 3.9463
Sterimol/B4: 6.83113	Sterimol/L: 17.7043

Surface and Volume Properties
Accessible surface: 556.37	Positive charged surface: 340.552	Negative charged surface: 215.818	Volume: 294.375
Hydrophobic surface: 416.959	Hydrophilic surface: 139.411

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

search links for this molecule:

Parent related molecule:

MMs03206514
PUBCHEM-ZINC05130953