MMsINC Database Search


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MMsINC code: MMs02372470

Type: Neutral
Formula: C₁₂H₁₃ClN₄O

SMILES:

Clc1ncnc2n(cnc12)C1CCC(C=C1)CO

InChI:

InChI=1/C12H13ClN4O/c13-11-10-12(15-6-14-11)17(7-16-10)9-3-1-8(5-18)2-4-9/h1,3,6-9,18H,2,4-5H2/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3121 kcal/mol

Physical Properties
Molecular Weight: 264.716 g/mol	logS: -3.02364	SlogP: 2.0748	Reactive groups: 0

Topological Properties
Globularity: 0.110249	Sterimol/B1: 2.96697	Sterimol/B2: 3.68402	Sterimol/B3: 3.88028
Sterimol/B4: 5.92574	Sterimol/L: 13.443

Surface and Volume Properties
Accessible surface: 452.371	Positive charged surface: 290.777	Negative charged surface: 161.595	Volume: 231.625
Hydrophobic surface: 293.571	Hydrophilic surface: 158.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.