MMsINC Database Search


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MMsINC code: MMs01530943

Type: Neutral
Formula: C₁₆H₁₆ClN₅O

SMILES:

Clc1ccc(cc1)C1N=C(NC(=N1)N)Nc1ccccc1OC

InChI:

InChI=1/C16H16ClN5O/c1-23-13-5-3-2-4-12(13)19-16-21-14(20-15(18)22-16)10-6-8-11(17)9-7-10/h2-9,14H,1H3,(H4,18,19,20,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5274 kcal/mol

Physical Properties
Molecular Weight: 329.791 g/mol	logS: -4.53439	SlogP: 2.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0944765	Sterimol/B1: 2.4689	Sterimol/B2: 5.05583	Sterimol/B3: 5.52168
Sterimol/B4: 6.65195	Sterimol/L: 14.5467

Surface and Volume Properties
Accessible surface: 562.078	Positive charged surface: 348.06	Negative charged surface: 214.018	Volume: 299.125
Hydrophobic surface: 425.503	Hydrophilic surface: 136.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.