MMsINC Database Search


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MMsINC code: MMs02262754

Type: Neutral
Formula: C₁₁H₁₂ClN₅O

SMILES:

Clc1nc(nc2n(cnc12)C1CC(C=C1)CO)N

InChI:

InChI=1/C11H12ClN5O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H2,13,15,16)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9284 kcal/mol

Physical Properties
Molecular Weight: 265.704 g/mol	logS: -3.14449	SlogP: 1.2669	Reactive groups: 0

Topological Properties
Globularity: 0.0764425	Sterimol/B1: 3.36934	Sterimol/B2: 3.56461	Sterimol/B3: 3.89607
Sterimol/B4: 5.65836	Sterimol/L: 14.324

Surface and Volume Properties
Accessible surface: 466.478	Positive charged surface: 298.439	Negative charged surface: 168.039	Volume: 230.5
Hydrophobic surface: 252.033	Hydrophilic surface: 214.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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.