MMsINC Database Search


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MMsINC code: MMs02700350

Type: Neutral
Formula: C₁₉H₁₅N₅

SMILES:

[nH]1c2c(ncnc2NCc2ccc(cc2)C#N)c2cc(ccc12)C

InChI:

InChI=1/C19H15N5/c1-12-2-7-16-15(8-12)17-18(24-16)19(23-11-22-17)21-10-14-5-3-13(9-20)4-6-14/h2-8,11,24H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7419 kcal/mol

Physical Properties
Molecular Weight: 313.364 g/mol	logS: -5.09359	SlogP: 4.1697	Reactive groups: 0

Topological Properties
Globularity: 0.0348779	Sterimol/B1: 3.62786	Sterimol/B2: 3.63278	Sterimol/B3: 4.04756
Sterimol/B4: 6.53102	Sterimol/L: 18.8734

Surface and Volume Properties
Accessible surface: 589.766	Positive charged surface: 353.157	Negative charged surface: 230.98	Volume: 308.5
Hydrophobic surface: 407.576	Hydrophilic surface: 182.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.