MMsINC Database Search


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MMsINC code: MMs02768139

Type: Neutral
Formula: C₁₀H₈ClN₅

SMILES:

Clc1ncc(cc1)CNC(N)=C(C#N)C#N

InChI:

InChI=1/C10H8ClN5/c11-9-2-1-7(5-15-9)6-16-10(14)8(3-12)4-13/h1-2,5,16H,6,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3893 kcal/mol

Physical Properties
Molecular Weight: 233.662 g/mol	logS: -1.99581	SlogP: 1.30847	Reactive groups: 0

Topological Properties
Globularity: 0.0966079	Sterimol/B1: 2.45582	Sterimol/B2: 3.27393	Sterimol/B3: 4.77567
Sterimol/B4: 5.48072	Sterimol/L: 15.2692

Surface and Volume Properties
Accessible surface: 443.342	Positive charged surface: 218.379	Negative charged surface: 224.963	Volume: 208.625
Hydrophobic surface: 211.217	Hydrophilic surface: 232.125

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.