MMsINC Database Search


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MMsINC code: MMs02633393

Type: Neutral
Formula: C₁₆H₁₄ClN₅

SMILES:

Clc1ccc(cc1)C1Nc2n(nnn2)C(C1)c1ccccc1

InChI:

InChI=1/C16H14ClN5/c17-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8308 kcal/mol

Physical Properties
Molecular Weight: 311.776 g/mol	logS: -4.24837	SlogP: 3.6638	Reactive groups: 0

Topological Properties
Globularity: 0.15528	Sterimol/B1: 2.41401	Sterimol/B2: 3.41594	Sterimol/B3: 4.46831
Sterimol/B4: 7.30375	Sterimol/L: 15.3204

Surface and Volume Properties
Accessible surface: 526.332	Positive charged surface: 233.854	Negative charged surface: 259.414	Volume: 283.375
Hydrophobic surface: 450.79	Hydrophilic surface: 75.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.