MMsINC Database Search


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MMsINC code: MMs03191176

Type: Neutral
Formula: C₂₃H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H17N5O/c29-23(28-25-14-18-13-24-20-8-4-3-7-19(18)20)22-12-21(26-27-22)17-10-9-15-5-1-2-6-16(15)11-17/h1-14,24H,(H,26,27)(H,28,29)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.398 kcal/mol

Physical Properties
Molecular Weight: 379.423 g/mol	logS: -6.69007	SlogP: 4.4751	Reactive groups: 0

Topological Properties
Globularity: 5.88956e-07	Sterimol/B1: 2.10395	Sterimol/B2: 2.10538	Sterimol/B3: 4.45447
Sterimol/B4: 5.1836	Sterimol/L: 22.5032

Surface and Volume Properties
Accessible surface: 676.57	Positive charged surface: 351.049	Negative charged surface: 309.453	Volume: 362
Hydrophobic surface: 486.752	Hydrophilic surface: 189.818

Pharmacophoric Properties
Hydrogen bond donors: 4	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.