MMsINC Database Search


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MMsINC code: MMs02768137

Type: Neutral
Formula: C₁₂H₁₂ClN₅

SMILES:

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

InChI:

InChI=1/C12H12ClN5/c1-2-16-12(10(5-14)6-15)18-8-9-3-4-11(13)17-7-9/h3-4,7,16,18H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.44 kcal/mol

Physical Properties
Molecular Weight: 261.716 g/mol	logS: -2.3986	SlogP: 1.95927	Reactive groups: 0

Topological Properties
Globularity: 0.072505	Sterimol/B1: 2.02802	Sterimol/B2: 3.53795	Sterimol/B3: 3.68646
Sterimol/B4: 7.80622	Sterimol/L: 15.3075

Surface and Volume Properties
Accessible surface: 494.419	Positive charged surface: 264.353	Negative charged surface: 230.066	Volume: 241.25
Hydrophobic surface: 289.219	Hydrophilic surface: 205.2

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.