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MMsINC code: MMs01072052

Type: Ionized
Formula: C₁₆H₁₆N₃O₂-

SMILES:

O=C([O-])CCn1c2c(cccc2)c(Cn2ccnc2)c1C

InChI:

InChI=1/C16H17N3O2/c1-12-14(10-18-9-7-17-11-18)13-4-2-3-5-15(13)19(12)8-6-16(20)21/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3178 kcal/mol

Physical Properties
Molecular Weight: 282.323 g/mol	logS: -2.28652	SlogP: 1.86732	Reactive groups: 0

Topological Properties
Globularity: 0.0963643	Sterimol/B1: 1.97647	Sterimol/B2: 3.00329	Sterimol/B3: 3.87276
Sterimol/B4: 8.46353	Sterimol/L: 14.4197

Surface and Volume Properties
Accessible surface: 496.811	Positive charged surface: 292.476	Negative charged surface: 200.706	Volume: 276.875
Hydrophobic surface: 353.721	Hydrophilic surface: 143.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01072051
CHEMSTAR-ZINC00001249