MMsINC Database Search


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MMsINC code: MMs02101373

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1c(-c2ccccc2)c(C#N)c(nc1-c1ccncc1)NC(C)C

InChI:

InChI=1/C19H17N5/c1-13(2)22-19-16(12-20)17(14-6-4-3-5-7-14)23-18(24-19)15-8-10-21-11-9-15/h3-11,13H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8732 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.22351	SlogP: 3.89758	Reactive groups: 0

Topological Properties
Globularity: 0.0502744	Sterimol/B1: 2.50417	Sterimol/B2: 2.73212	Sterimol/B3: 4.15558
Sterimol/B4: 10.2356	Sterimol/L: 14.6665

Surface and Volume Properties
Accessible surface: 581.724	Positive charged surface: 360.991	Negative charged surface: 211.24	Volume: 316.875
Hydrophobic surface: 435.331	Hydrophilic surface: 146.393

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.