MMsINC Database Search


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MMsINC code: MMs00208998

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O

SMILES:

ClC=1C=Cc2n(C=1)c(NCC1OCCC1)c(n2)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H17Cl2N3O/c19-13-5-3-12(4-6-13)17-18(21-10-15-2-1-9-24-15)23-11-14(20)7-8-16(23)22-17/h3-8,11,15,21H,1-2,9-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.326 kcal/mol

Physical Properties
Molecular Weight: 362.26 g/mol	logS: -5.37876	SlogP: 4.9673	Reactive groups: 0

Topological Properties
Globularity: 0.0581813	Sterimol/B1: 2.71496	Sterimol/B2: 3.71608	Sterimol/B3: 5.66454
Sterimol/B4: 7.76034	Sterimol/L: 14.7007

Surface and Volume Properties
Accessible surface: 595.209	Positive charged surface: 296.722	Negative charged surface: 298.487	Volume: 322.375
Hydrophobic surface: 566.265	Hydrophilic surface: 28.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.