MMsINC Database Search


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MMsINC code: MMs03328793

Type: Neutral
Formula: C₁₈H₁₂ClN₅O₂

SMILES:

Clc1ccccc1C1=NC(=O)C2=NC(=O)N(C(N)=C2N1)c1ccccc1

InChI:

InChI=1/C18H12ClN5O2/c19-12-9-5-4-8-11(12)16-21-13-14(17(25)23-16)22-18(26)24(15(13)20)10-6-2-1-3-7-10/h1-9H,20H2,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.861 kcal/mol

Physical Properties
Molecular Weight: 365.78 g/mol	logS: -5.80182	SlogP: 2.4254	Reactive groups: 0

Topological Properties
Globularity: 0.0374476	Sterimol/B1: 3.58726	Sterimol/B2: 3.6198	Sterimol/B3: 3.62639
Sterimol/B4: 6.85813	Sterimol/L: 17.0102

Surface and Volume Properties
Accessible surface: 568.662	Positive charged surface: 281.191	Negative charged surface: 287.471	Volume: 312
Hydrophobic surface: 390.049	Hydrophilic surface: 178.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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.