MMsINC Database Search


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MMsINC code: MMs00871862

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

ClC=1C(=Nc2n(nc(n2)-c2cccnc2)C=1C)C

InChI:

InChI=1/C12H10ClN5/c1-7-10(13)8(2)18-12(15-7)16-11(17-18)9-4-3-5-14-6-9/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3731 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -3.92805	SlogP: 2.9823	Reactive groups: 0

Topological Properties
Globularity: 0.00896096	Sterimol/B1: 2.37774	Sterimol/B2: 2.42317	Sterimol/B3: 2.51207
Sterimol/B4: 6.49485	Sterimol/L: 14.8254

Surface and Volume Properties
Accessible surface: 458	Positive charged surface: 273.265	Negative charged surface: 184.736	Volume: 229.625
Hydrophobic surface: 374.598	Hydrophilic surface: 83.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.