MMsINC Database Search


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MMsINC code: MMs01930326

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₅O₃

SMILES:

Clc1cc(Cl)ccc1C1=NOC(C1)CN1C(=O)c2n(cnc2N(C)C1=O)C

InChI:

InChI=1/C17H15Cl2N5O3/c1-22-8-20-15-14(22)16(25)24(17(26)23(15)2)7-10-6-13(21-27-10)11-4-3-9(18)5-12(11)19/h3-5,8,10H,6-7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8509 kcal/mol

Physical Properties
Molecular Weight: 408.245 g/mol	logS: -4.51447	SlogP: 3.2913	Reactive groups: 0

Topological Properties
Globularity: 0.0458097	Sterimol/B1: 2.04685	Sterimol/B2: 2.95286	Sterimol/B3: 4.25037
Sterimol/B4: 8.08392	Sterimol/L: 18.7012

Surface and Volume Properties
Accessible surface: 623.848	Positive charged surface: 373.825	Negative charged surface: 250.023	Volume: 337.75
Hydrophobic surface: 515.429	Hydrophilic surface: 108.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.