MMsINC Database Search


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MMsINC code: MMs02262942

Type: Neutral
Formula: C₁₁H₁₃ClN₄O

SMILES:

Clc1ncnc2n(cnc12)C1CC(CC1)CO

InChI:

InChI=1/C11H13ClN4O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h5-8,17H,1-4H2/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5918 kcal/mol

Physical Properties
Molecular Weight: 252.705 g/mol	logS: -3.03944	SlogP: 1.9087	Reactive groups: 0

Topological Properties
Globularity: 0.110003	Sterimol/B1: 2.4392	Sterimol/B2: 3.00841	Sterimol/B3: 4.09139
Sterimol/B4: 5.74031	Sterimol/L: 14.4178

Surface and Volume Properties
Accessible surface: 450.275	Positive charged surface: 300.564	Negative charged surface: 149.711	Volume: 221.875
Hydrophobic surface: 309.448	Hydrophilic surface: 140.827

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.