MMsINC Database Search


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MMsINC code: MMs02456506

Type: Neutral
Formula: C₁₁H₁₄ClN₅O₂

SMILES:

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

InChI:

InChI=1/C11H14ClN5O2/c12-9-8-10(16-11(13)15-9)17(4-14-8)6-1-5(3-18)7(19)2-6/h4-7,18-19H,1-3H2,(H2,13,15,16)/t5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0721 kcal/mol

Physical Properties
Molecular Weight: 283.719 g/mol	logS: -2.95775	SlogP: 0.4617	Reactive groups: 0

Topological Properties
Globularity: 0.101127	Sterimol/B1: 2.95832	Sterimol/B2: 3.38831	Sterimol/B3: 4.0513
Sterimol/B4: 6.12495	Sterimol/L: 14.3276

Surface and Volume Properties
Accessible surface: 488.299	Positive charged surface: 332.167	Negative charged surface: 156.131	Volume: 239.875
Hydrophobic surface: 261.151	Hydrophilic surface: 227.148

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.