MMsINC Database Search


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MMsINC code: MMs01227206

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

O=C(N\N=C\c1ccncc1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15N5O/c26-20(25-22-13-14-8-10-21-11-9-14)19-12-18(23-24-19)17-7-3-5-15-4-1-2-6-16(15)17/h1-13H,(H,23,24)(H,25,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9581 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -5.14203	SlogP: 3.3888	Reactive groups: 0

Topological Properties
Globularity: 0.0162927	Sterimol/B1: 2.37222	Sterimol/B2: 2.87946	Sterimol/B3: 3.7264
Sterimol/B4: 6.98469	Sterimol/L: 20.1842

Surface and Volume Properties
Accessible surface: 615.394	Positive charged surface: 360.903	Negative charged surface: 243.352	Volume: 324.375
Hydrophobic surface: 468.182	Hydrophilic surface: 147.212

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.