MMsINC Database Search


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MMsINC code: MMs01004671

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)Nc2nc3cc(N(C)C)ccc3nc12

InChI:

InChI=1/C19H17N5O2/c1-23(2)13-8-9-14-15(10-13)21-17-16(20-14)18(25)24(19(26)22-17)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.11 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -3.2906	SlogP: 3.1501	Reactive groups: 0

Topological Properties
Globularity: 0.057079	Sterimol/B1: 3.355	Sterimol/B2: 3.89366	Sterimol/B3: 4.19732
Sterimol/B4: 5.40231	Sterimol/L: 17.5312

Surface and Volume Properties
Accessible surface: 580.203	Positive charged surface: 386.284	Negative charged surface: 193.919	Volume: 321.625
Hydrophobic surface: 428.999	Hydrophilic surface: 151.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.