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MMsINC code: MMs02372454

Type: Neutral
Formula: C₁₂H₁₄ClN₅O

SMILES:

Clc1nc(nc2n(cnc12)C1CCC(C=C1)CO)N

InChI:

InChI=1/C12H14ClN5O/c13-10-9-11(17-12(14)16-10)18(6-15-9)8-3-1-7(5-19)2-4-8/h1,3,6-8,19H,2,4-5H2,(H2,14,16,17)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1642 kcal/mol

Physical Properties
Molecular Weight: 279.731 g/mol	logS: -3.34626	SlogP: 1.657	Reactive groups: 0

Topological Properties
Globularity: 0.0878286	Sterimol/B1: 3.75569	Sterimol/B2: 3.76587	Sterimol/B3: 4.23123
Sterimol/B4: 5.16998	Sterimol/L: 14.5234

Surface and Volume Properties
Accessible surface: 477.825	Positive charged surface: 310.236	Negative charged surface: 167.589	Volume: 243.875
Hydrophobic surface: 270.047	Hydrophilic surface: 207.778

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.