MMsINC Database Search


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MMsINC code: MMs03809749

Type: Neutral
Formula: C₁₁H₁₄ClN₅O₃

SMILES:

Clc1nc(nc2n(cnc12)C1CC(CO)C(O)C1O)N

InChI:

InChI=1/C11H14ClN5O3/c12-9-6-10(16-11(13)15-9)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h3-5,7-8,18-20H,1-2H2,(H2,13,15,16)/t4-,5-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4661 kcal/mol

Physical Properties
Molecular Weight: 299.718 g/mol	logS: -2.55344	SlogP: -0.5675	Reactive groups: 0

Topological Properties
Globularity: 0.133526	Sterimol/B1: 2.8771	Sterimol/B2: 3.59286	Sterimol/B3: 4.30071
Sterimol/B4: 6.22628	Sterimol/L: 14.3928

Surface and Volume Properties
Accessible surface: 496.986	Positive charged surface: 336.827	Negative charged surface: 160.159	Volume: 245.75
Hydrophobic surface: 232.42	Hydrophilic surface: 264.566

Pharmacophoric Properties
Hydrogen bond donors: 4	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.