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MMsINC code: MMs01554694

Type: Neutral
Formula: C₁₆H₁₆ClN₅O₃

SMILES:

Clc1cc(NC(=O)C(n2c3c(nc2)N(C)C(=O)N(C)C3=O)C)ccc1

InChI:

InChI=1/C16H16ClN5O3/c1-9(14(23)19-11-6-4-5-10(17)7-11)22-8-18-13-12(22)15(24)21(3)16(25)20(13)2/h4-9H,1-3H3,(H,19,23)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9505 kcal/mol

Physical Properties
Molecular Weight: 361.789 g/mol	logS: -3.74626	SlogP: 2.4735	Reactive groups: 0

Topological Properties
Globularity: 0.146012	Sterimol/B1: 2.11284	Sterimol/B2: 3.64555	Sterimol/B3: 5.66737
Sterimol/B4: 8.67013	Sterimol/L: 16.0727

Surface and Volume Properties
Accessible surface: 588.393	Positive charged surface: 364.316	Negative charged surface: 224.076	Volume: 314.875
Hydrophobic surface: 447.922	Hydrophilic surface: 140.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01554695
ENAMINE-ZINC04829729