MMsINC Database Search


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MMsINC code: MMs02828492

Type: Neutral
Formula: C₁₅H₁₂ClN₅

SMILES:

Clc1nc(C(C#N)c2nc3c(n2C)cccc3)c(cn1)C

InChI:

InChI=1/C15H12ClN5/c1-9-8-18-15(16)20-13(9)10(7-17)14-19-11-5-3-4-6-12(11)21(14)2/h3-6,8,10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9576 kcal/mol

Physical Properties
Molecular Weight: 297.749 g/mol	logS: -4.13755	SlogP: 3.3398	Reactive groups: 1

Topological Properties
Globularity: 0.1291	Sterimol/B1: 2.81247	Sterimol/B2: 3.0431	Sterimol/B3: 6.11134
Sterimol/B4: 7.91662	Sterimol/L: 13.1437

Surface and Volume Properties
Accessible surface: 515.679	Positive charged surface: 268.839	Negative charged surface: 246.84	Volume: 272.875
Hydrophobic surface: 402.838	Hydrophilic surface: 112.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.