MMsINC Database Search


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MMsINC code: MMs01747305

Type: Neutral
Formula: C₁₄H₁₂ClN₅

SMILES:

ClCc1nc(nc(n1)N)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H12ClN5/c15-8-12-18-13(16)20-14(19-12)17-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3442 kcal/mol

Physical Properties
Molecular Weight: 285.738 g/mol	logS: -5.44342	SlogP: 3.3558	Reactive groups: 1

Topological Properties
Globularity: 0.0294604	Sterimol/B1: 2.42272	Sterimol/B2: 3.44857	Sterimol/B3: 4.2359
Sterimol/B4: 6.02856	Sterimol/L: 14.852

Surface and Volume Properties
Accessible surface: 508.201	Positive charged surface: 272.154	Negative charged surface: 224.975	Volume: 255
Hydrophobic surface: 293.361	Hydrophilic surface: 214.84

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.