MMsINC Database Search


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MMsINC code: MMs01742689

Type: Neutral
Formula: C₁₆H₁₁ClN₄O

SMILES:

Clc1cc2c3N=CN(Cc4cccnc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H11ClN4O/c17-11-3-4-13-12(6-11)14-15(20-13)16(22)21(9-19-14)8-10-2-1-5-18-7-10/h1-7,9,20H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2137 kcal/mol

Physical Properties
Molecular Weight: 310.744 g/mol	logS: -3.66861	SlogP: 3.7985	Reactive groups: 0

Topological Properties
Globularity: 0.0888117	Sterimol/B1: 2.6613	Sterimol/B2: 3.03875	Sterimol/B3: 4.89147
Sterimol/B4: 5.34286	Sterimol/L: 15.5573

Surface and Volume Properties
Accessible surface: 514.121	Positive charged surface: 288.317	Negative charged surface: 220.415	Volume: 273.75
Hydrophobic surface: 396.808	Hydrophilic surface: 117.313

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.