MMsINC Database Search


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MMsINC code: MMs02101387

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1c(-c2ccccc2)c(C#N)c(nc1-c1ncccc1)N(C)C

InChI:

InChI=1/C18H15N5/c1-23(2)18-14(12-19)16(13-8-4-3-5-9-13)21-17(22-18)15-10-6-7-11-20-15/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.808 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.66884	SlogP: 3.14328	Reactive groups: 0

Topological Properties
Globularity: 0.042905	Sterimol/B1: 2.56695	Sterimol/B2: 2.82059	Sterimol/B3: 3.57777
Sterimol/B4: 9.40227	Sterimol/L: 14.4872

Surface and Volume Properties
Accessible surface: 548.863	Positive charged surface: 362.243	Negative charged surface: 182.36	Volume: 295.75
Hydrophobic surface: 457.387	Hydrophilic surface: 91.476

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.