MMsINC Database Search


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MMsINC code: MMs01183215

Type: Neutral
Formula: C₁₄H₁₅Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1Cn1ccnc1CNC1CC1

InChI:

InChI=1/C14H15Cl2N3/c15-11-2-1-10(13(16)7-11)9-19-6-5-17-14(19)8-18-12-3-4-12/h1-2,5-7,12,18H,3-4,8-9H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1043 kcal/mol

Physical Properties
Molecular Weight: 296.201 g/mol	logS: -3.24429	SlogP: 4.023	Reactive groups: 0

Topological Properties
Globularity: 0.156474	Sterimol/B1: 3.40374	Sterimol/B2: 3.64077	Sterimol/B3: 4.30295
Sterimol/B4: 7.60243	Sterimol/L: 12.504

Surface and Volume Properties
Accessible surface: 484.69	Positive charged surface: 260.887	Negative charged surface: 223.803	Volume: 271.25
Hydrophobic surface: 394.081	Hydrophilic surface: 90.609

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

MMs01183216
COMGENEX-ZINC06688290