MMsINC Database Search


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MMsINC code: MMs03255559

Type: Neutral
Formula: C₁₀H₁₂ClN₅O₃

SMILES:

ClC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C10H12ClN5O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4124 kcal/mol

Physical Properties
Molecular Weight: 285.691 g/mol	logS: -1.9305	SlogP: -0.2181	Reactive groups: 0

Topological Properties
Globularity: 0.0667521	Sterimol/B1: 2.788	Sterimol/B2: 3.54514	Sterimol/B3: 3.88553
Sterimol/B4: 5.69394	Sterimol/L: 12.9695

Surface and Volume Properties
Accessible surface: 456.445	Positive charged surface: 313.649	Negative charged surface: 142.796	Volume: 230
Hydrophobic surface: 144.986	Hydrophilic surface: 311.459

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.