MMsINC Database Search


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MMsINC code: MMs01969309

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1ccccc1CNc1nc(nn1-c1ccccc1)N

InChI:

InChI=1/C15H14ClN5/c16-13-9-5-4-6-11(13)10-18-15-19-14(17)20-21(15)12-7-2-1-3-8-12/h1-9H,10H2,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2425 kcal/mol

Physical Properties
Molecular Weight: 299.765 g/mol	logS: -4.92426	SlogP: 3.3814	Reactive groups: 0

Topological Properties
Globularity: 0.0985817	Sterimol/B1: 2.55787	Sterimol/B2: 3.16448	Sterimol/B3: 4.96716
Sterimol/B4: 9.63766	Sterimol/L: 13.2447

Surface and Volume Properties
Accessible surface: 539.297	Positive charged surface: 288.441	Negative charged surface: 250.856	Volume: 276
Hydrophobic surface: 415.603	Hydrophilic surface: 123.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.