MMsINC Database Search


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MMsINC code: MMs01532451

Type: Neutral
Formula: C₁₆H₁₄ClN₅

SMILES:

Clc1ccc(N\N=C/2\C(=NN(C\2=N)c2ccccc2)C)cc1

InChI:

InChI=1/C16H14ClN5/c1-11-15(20-19-13-9-7-12(17)8-10-13)16(18)22(21-11)14-5-3-2-4-6-14/h2-10,18-19H,1H3/b18-16+,20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.434 kcal/mol

Physical Properties
Molecular Weight: 311.776 g/mol	logS: -5.05754	SlogP: 3.98127	Reactive groups: 0

Topological Properties
Globularity: 0.00500463	Sterimol/B1: 2.20574	Sterimol/B2: 2.38772	Sterimol/B3: 2.53003
Sterimol/B4: 8.31506	Sterimol/L: 18.1095

Surface and Volume Properties
Accessible surface: 554.872	Positive charged surface: 277.451	Negative charged surface: 277.422	Volume: 287.75
Hydrophobic surface: 480.898	Hydrophilic surface: 73.974

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.