MMsINC Database Search


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MMsINC code: MMs00415109

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₄O

SMILES:

Clc1cc(Cl)ccc1NC(=O)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C17H18Cl2N4O/c1-11-6-7-20-17(21-11)23-8-2-3-12(10-23)16(24)22-15-5-4-13(18)9-14(15)19/h4-7,9,12H,2-3,8,10H2,1H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2399 kcal/mol

Physical Properties
Molecular Weight: 365.264 g/mol	logS: -4.90415	SlogP: 3.94692	Reactive groups: 0

Topological Properties
Globularity: 0.0586486	Sterimol/B1: 3.88674	Sterimol/B2: 4.00795	Sterimol/B3: 4.37999
Sterimol/B4: 6.40129	Sterimol/L: 18.4632

Surface and Volume Properties
Accessible surface: 609.191	Positive charged surface: 354.196	Negative charged surface: 254.995	Volume: 325.125
Hydrophobic surface: 558.852	Hydrophilic surface: 50.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.