MMsINC Database Search


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MMsINC code: MMs03106627

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C1N(c2nc(ncc2N=C1c1ccccc1)Nc1ccccc1)C

InChI:

InChI=1/C19H15N5O/c1-24-17-15(22-16(18(24)25)13-8-4-2-5-9-13)12-20-19(23-17)21-14-10-6-3-7-11-14/h2-12H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0201 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -5.28954	SlogP: 3.3174	Reactive groups: 0

Topological Properties
Globularity: 0.0154309	Sterimol/B1: 2.01039	Sterimol/B2: 2.14497	Sterimol/B3: 3.26564
Sterimol/B4: 8.17207	Sterimol/L: 18.2745

Surface and Volume Properties
Accessible surface: 576.265	Positive charged surface: 378.892	Negative charged surface: 197.373	Volume: 311.5
Hydrophobic surface: 490.239	Hydrophilic surface: 86.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.