MMsINC Database Search


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MMsINC code: MMs00881386

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1ccccc1CNc1nc(n(n1)-c1ccccc1)N

InChI:

InChI=1/C15H14ClN5/c16-13-9-5-4-6-11(13)10-18-15-19-14(17)21(20-15)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)=53.4465 kcal/mol

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

Topological Properties
Globularity: 0.0511078	Sterimol/B1: 3.2414	Sterimol/B2: 3.73553	Sterimol/B3: 4.55405
Sterimol/B4: 5.97335	Sterimol/L: 17.3054

Surface and Volume Properties
Accessible surface: 539.557	Positive charged surface: 287.142	Negative charged surface: 252.415	Volume: 276.875
Hydrophobic surface: 420.889	Hydrophilic surface: 118.668

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.