MMsINC Database Search


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MMsINC code: MMs00414873

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₄O

SMILES:

Clc1ccc(Cl)cc1NC(=O)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C17H18Cl2N4O/c1-11-4-7-20-17(21-11)23-8-5-12(6-9-23)16(24)22-15-10-13(18)2-3-14(15)19/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1498 kcal/mol

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

Topological Properties
Globularity: 0.0245459	Sterimol/B1: 2.53555	Sterimol/B2: 3.00768	Sterimol/B3: 3.66511
Sterimol/B4: 6.24314	Sterimol/L: 18.1468

Surface and Volume Properties
Accessible surface: 603.194	Positive charged surface: 355.725	Negative charged surface: 247.469	Volume: 324.75
Hydrophobic surface: 543.293	Hydrophilic surface: 59.901

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