MMsINC Database Search


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MMsINC code: MMs00913312

Type: Neutral
Formula: C₁₈H₁₅ClN₆O₂

SMILES:

Clc1nc(nc(n1)NCCO)Nc1ccc(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C18H15ClN6O2/c19-16-23-17(20-9-10-26)25-18(24-16)21-12-7-5-11(6-8-12)15-22-13-3-1-2-4-14(13)27-15/h1-8,26H,9-10H2,(H2,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7862 kcal/mol

Physical Properties
Molecular Weight: 382.811 g/mol	logS: -7.51962	SlogP: 3.481	Reactive groups: 0

Topological Properties
Globularity: 0.0110196	Sterimol/B1: 3.17743	Sterimol/B2: 3.32853	Sterimol/B3: 4.77083
Sterimol/B4: 5.01613	Sterimol/L: 21.7057

Surface and Volume Properties
Accessible surface: 656.216	Positive charged surface: 388.393	Negative charged surface: 267.823	Volume: 335.25
Hydrophobic surface: 463.663	Hydrophilic surface: 192.553

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

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.