MMsINC Database Search


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MMsINC code: MMs02439372

Type: Neutral
Formula: C₁₁H₁₃ClN₄O₃

SMILES:

Clc1ncnc2n(cnc12)C1CC(CO)C(O)C1O

InChI:

InChI=1/C11H13ClN4O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2/t5-,6+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5805 kcal/mol

Physical Properties
Molecular Weight: 284.703 g/mol	logS: -2.23082	SlogP: -0.1497	Reactive groups: 0

Topological Properties
Globularity: 0.121903	Sterimol/B1: 2.29228	Sterimol/B2: 2.38888	Sterimol/B3: 4.39196
Sterimol/B4: 5.85557	Sterimol/L: 14.7171

Surface and Volume Properties
Accessible surface: 468.211	Positive charged surface: 316.505	Negative charged surface: 151.706	Volume: 234.5
Hydrophobic surface: 260.548	Hydrophilic surface: 207.663

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.