MMsINC Database Search


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MMsINC code: MMs02423575

Type: Neutral
Formula: C₁₀H₁₆ClN₅O₃

SMILES:

Clc1nc(nc(NC2CC(CO)C(O)C2O)c1N)N

InChI:

InChI=1/C10H16ClN5O3/c11-8-5(12)9(16-10(13)15-8)14-4-1-3(2-17)6(18)7(4)19/h3-4,6-7,17-19H,1-2,12H2,(H3,13,14,15,16)/t3-,4-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9682 kcal/mol

Physical Properties
Molecular Weight: 289.723 g/mol	logS: -1.30383	SlogP: -1.1911	Reactive groups: 0

Topological Properties
Globularity: 0.117205	Sterimol/B1: 2.55547	Sterimol/B2: 3.85125	Sterimol/B3: 5.05168
Sterimol/B4: 5.25623	Sterimol/L: 14.407

Surface and Volume Properties
Accessible surface: 499.189	Positive charged surface: 342.468	Negative charged surface: 156.721	Volume: 243.75
Hydrophobic surface: 199.979	Hydrophilic surface: 299.21

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.