MMsINC Database Search


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MMsINC code: MMs03436715

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O=C(N\N=C\c1ccc(cc1)-c1ccccc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C21H17N5O/c27-21(15-26-20-9-5-4-8-19(20)23-25-26)24-22-14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2,(H,24,27)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.903 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -5.65676	SlogP: 3.515	Reactive groups: 0

Topological Properties
Globularity: 0.0292348	Sterimol/B1: 3.27854	Sterimol/B2: 4.19109	Sterimol/B3: 4.35338
Sterimol/B4: 6.21132	Sterimol/L: 20.4484

Surface and Volume Properties
Accessible surface: 646.993	Positive charged surface: 326.273	Negative charged surface: 309.649	Volume: 341.625
Hydrophobic surface: 512.33	Hydrophilic surface: 134.663

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.