MMsINC Database Search


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MMsINC code: MMs02097366

Type: Neutral
Formula: C₁₆H₁₄ClN₅O₂

SMILES:

Clc1ccc(cc1)C(=O)NC1=CC(c2[nH]ncc2)=C(N(N)C1=O)C

InChI:

InChI=1/C16H14ClN5O2/c1-9-12(13-6-7-19-21-13)8-14(16(24)22(9)18)20-15(23)10-2-4-11(17)5-3-10/h2-8H,18H2,1H3,(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.865 kcal/mol

Physical Properties
Molecular Weight: 343.774 g/mol	logS: -4.08319	SlogP: 1.8239	Reactive groups: 0

Topological Properties
Globularity: 0.052641	Sterimol/B1: 2.7979	Sterimol/B2: 3.58801	Sterimol/B3: 3.82831
Sterimol/B4: 6.86534	Sterimol/L: 16.8881

Surface and Volume Properties
Accessible surface: 570.435	Positive charged surface: 300.238	Negative charged surface: 270.197	Volume: 297.75
Hydrophobic surface: 397.927	Hydrophilic surface: 172.508

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.