MMsINC Database Search


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MMsINC code: MMs02308962

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(Nc2nc(nc3n(ncc23)-c2ccccc2)C)cc1

InChI:

InChI=1/C18H14ClN5/c1-12-21-17(23-14-9-7-13(19)8-10-14)16-11-20-24(18(16)22-12)15-5-3-2-4-6-15/h2-11H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1494 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.71099	SlogP: 4.52092	Reactive groups: 0

Topological Properties
Globularity: 0.0281526	Sterimol/B1: 1.969	Sterimol/B2: 2.74411	Sterimol/B3: 3.02981
Sterimol/B4: 7.86019	Sterimol/L: 18.5014

Surface and Volume Properties
Accessible surface: 578.248	Positive charged surface: 306.486	Negative charged surface: 266.365	Volume: 309.375
Hydrophobic surface: 526.764	Hydrophilic surface: 51.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.