MMsINC Database Search


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MMsINC code: MMs00166483

Type: Neutral
Formula: C₁₆H₁₆ClN₅O₄

SMILES:

Clc1cc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)ccc1OC

InChI:

InChI=1/C16H16ClN5O4/c1-20-14-13(15(24)21(2)16(20)25)22(8-18-14)7-12(23)19-9-4-5-11(26-3)10(17)6-9/h4-6,8H,7H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2294 kcal/mol

Physical Properties
Molecular Weight: 377.788 g/mol	logS: -3.46943	SlogP: 2.092	Reactive groups: 0

Topological Properties
Globularity: 0.147364	Sterimol/B1: 2.48263	Sterimol/B2: 4.64841	Sterimol/B3: 5.60475
Sterimol/B4: 6.32482	Sterimol/L: 16.6402

Surface and Volume Properties
Accessible surface: 609.405	Positive charged surface: 425.598	Negative charged surface: 183.806	Volume: 322.375
Hydrophobic surface: 480.694	Hydrophilic surface: 128.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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.