MMsINC Database Search


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MMsINC code: MMs02981288

Type: Neutral
Formula: C₁₅H₁₀ClN₅O

SMILES:

Clc1cc2nc(oc2cc1)-c1cnc(nc1)-n1ccnc1C

InChI:

InChI=1/C15H10ClN5O/c1-9-17-4-5-21(9)15-18-7-10(8-19-15)14-20-12-6-11(16)2-3-13(12)22-14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3856 kcal/mol

Physical Properties
Molecular Weight: 311.732 g/mol	logS: -5.25382	SlogP: 3.43232	Reactive groups: 0

Topological Properties
Globularity: 0.00262137	Sterimol/B1: 2.06481	Sterimol/B2: 2.10157	Sterimol/B3: 2.51203
Sterimol/B4: 6.15289	Sterimol/L: 17.8557

Surface and Volume Properties
Accessible surface: 531.007	Positive charged surface: 324.086	Negative charged surface: 206.92	Volume: 269.5
Hydrophobic surface: 433.57	Hydrophilic surface: 97.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.