MMsINC Database Search


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MMsINC code: MMs00861803

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(N(Cc1n2N=C(c3c(-c2nn1)cccc3)C)c1ccccc1)C

InChI:

InChI=1/C19H17N5O/c1-13-16-10-6-7-11-17(16)19-21-20-18(24(19)22-13)12-23(14(2)25)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.11 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -4.93403	SlogP: 3.3503	Reactive groups: 0

Topological Properties
Globularity: 0.109602	Sterimol/B1: 2.52895	Sterimol/B2: 3.54578	Sterimol/B3: 4.99024
Sterimol/B4: 7.22794	Sterimol/L: 13.984

Surface and Volume Properties
Accessible surface: 530.443	Positive charged surface: 296.994	Negative charged surface: 233.449	Volume: 315.625
Hydrophobic surface: 446.542	Hydrophilic surface: 83.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.