MMsINC Database Search


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MMsINC code: MMs02817392

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1nc(nc(c1)C)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H10ClN5/c1-7-6-10(13)17-11(14-7)18-12-15-8-4-2-3-5-9(8)16-12/h2-6H,1H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.03976 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -4.89018	SlogP: 3.05832	Reactive groups: 0

Topological Properties
Globularity: 0.00400731	Sterimol/B1: 2.09851	Sterimol/B2: 2.51213	Sterimol/B3: 3.15176
Sterimol/B4: 6.05682	Sterimol/L: 15.1754

Surface and Volume Properties
Accessible surface: 470.489	Positive charged surface: 244.771	Negative charged surface: 225.718	Volume: 228.375
Hydrophobic surface: 363.592	Hydrophilic surface: 106.897

Pharmacophoric Properties
Hydrogen bond donors: 3	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.