MMsINC Database Search


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MMsINC code: MMs02101366

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.217 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.70004	SlogP: 3.14328	Reactive groups: 0

Topological Properties
Globularity: 0.0443245	Sterimol/B1: 2.57761	Sterimol/B2: 3.10087	Sterimol/B3: 3.57544
Sterimol/B4: 9.54591	Sterimol/L: 14.7342

Surface and Volume Properties
Accessible surface: 538.938	Positive charged surface: 361.033	Negative charged surface: 167.807	Volume: 294.25
Hydrophobic surface: 446.138	Hydrophilic surface: 92.8

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.