MMsINC Database Search


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MMsINC code: MMs01273345

Type: Ionized
Formula: C₁₉H₁₃N₄O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccncc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C19H14N4O2/c1-12-17-15(19(24)25)11-16(13-7-9-20-10-8-13)21-18(17)23(22-12)14-5-3-2-4-6-14/h2-11H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.14 kcal/mol

Physical Properties
Molecular Weight: 329.339 g/mol	logS: -5.04467	SlogP: 2.15442	Reactive groups: 0

Topological Properties
Globularity: 0.0267943	Sterimol/B1: 2.65513	Sterimol/B2: 2.76205	Sterimol/B3: 2.86864
Sterimol/B4: 9.67437	Sterimol/L: 14.6997

Surface and Volume Properties
Accessible surface: 557.301	Positive charged surface: 308.011	Negative charged surface: 239.622	Volume: 305.375
Hydrophobic surface: 448.698	Hydrophilic surface: 108.603

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01273344
ENAMINE-ZINC02647783