MMsINC Database Search


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MMsINC code: MMs03758339

Type: Neutral
Formula: C₁₂H₁₅ClN₄O₃

SMILES:

Clc1nc2n(cnc2c(NC)c1)C1OC(CO)C(O)C1

InChI:

InChI=1/C12H15ClN4O3/c1-14-6-2-9(13)16-12-11(6)15-5-17(12)10-3-7(19)8(4-18)20-10/h2,5,7-8,10,18-19H,3-4H2,1H3,(H,14,16)/t7-,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1737 kcal/mol

Physical Properties
Molecular Weight: 298.73 g/mol	logS: -2.48842	SlogP: 0.8626	Reactive groups: 0

Topological Properties
Globularity: 0.0568204	Sterimol/B1: 2.75188	Sterimol/B2: 2.97188	Sterimol/B3: 3.72887
Sterimol/B4: 6.44656	Sterimol/L: 14.8405

Surface and Volume Properties
Accessible surface: 520.118	Positive charged surface: 361.705	Negative charged surface: 158.413	Volume: 257.625
Hydrophobic surface: 346.912	Hydrophilic surface: 173.206

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.