MMsINC Database Search


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MMsINC code: MMs02113565

Type: Neutral
Formula: C₁₆H₁₁ClN₄O

SMILES:

Clc1cc2N=C(N(C(=O)c2cc1)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C16H11ClN4O/c1-9-18-14-8-10(17)6-7-11(14)15(22)21(9)16-19-12-4-2-3-5-13(12)20-16/h2-8H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4947 kcal/mol

Physical Properties
Molecular Weight: 310.744 g/mol	logS: -5.67241	SlogP: 3.9266	Reactive groups: 0

Topological Properties
Globularity: 0.00339593	Sterimol/B1: 2.37347	Sterimol/B2: 2.37663	Sterimol/B3: 2.41164
Sterimol/B4: 6.89728	Sterimol/L: 17.0901

Surface and Volume Properties
Accessible surface: 505.51	Positive charged surface: 257.006	Negative charged surface: 248.504	Volume: 273.875
Hydrophobic surface: 430.058	Hydrophilic surface: 75.452

Pharmacophoric Properties
Hydrogen bond donors: 2	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.