MMsINC Database Search


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MMsINC code: MMs02070248

Type: Neutral
Formula: C₁₉H₁₆N₆O₂

SMILES:

O=C1Nc2c(nc(nc2C(=O)N)-c2ccncc2)N1c1cc(C)c(cc1)C

InChI:

InChI=1/C19H16N6O2/c1-10-3-4-13(9-11(10)2)25-18-15(23-19(25)27)14(16(20)26)22-17(24-18)12-5-7-21-8-6-12/h3-9H,1-2H3,(H2,20,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9573 kcal/mol

Physical Properties
Molecular Weight: 360.377 g/mol	logS: -5.31894	SlogP: 2.93794	Reactive groups: 0

Topological Properties
Globularity: 0.00496027	Sterimol/B1: 2.10383	Sterimol/B2: 2.5121	Sterimol/B3: 4.52903
Sterimol/B4: 7.92644	Sterimol/L: 15.3669

Surface and Volume Properties
Accessible surface: 586.031	Positive charged surface: 366.757	Negative charged surface: 213.989	Volume: 324.75
Hydrophobic surface: 376.4	Hydrophilic surface: 209.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.