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MMsINC code: MMs03688302

Type: Ionized
Formula: C₁₉H₁₉N₄O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1nc2cc(ccc2n1C)/C(=N/C(C)C)/N

InChI:

InChI=1/C19H20N4O2/c1-11(2)21-17(20)14-8-9-16-15(10-14)22-18(23(16)3)12-4-6-13(7-5-12)19(24)25/h4-11H,1-3H3,(H2,20,21)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9647 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -5.61541	SlogP: 2.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0359274	Sterimol/B1: 2.25515	Sterimol/B2: 3.70813	Sterimol/B3: 4.74418
Sterimol/B4: 4.76116	Sterimol/L: 19.6344

Surface and Volume Properties
Accessible surface: 609.414	Positive charged surface: 367.39	Negative charged surface: 242.024	Volume: 330.5
Hydrophobic surface: 412.426	Hydrophilic surface: 196.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03688301
PUBCHEM-ZINC06364183