MMsINC Database Search


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MMsINC code: MMs03748191

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

[nH]1c2c(nc1/C(/N\N=C\c1cccnc1)=C\c1ccccc1)cccc2

InChI:

InChI=1/C21H17N5/c1-2-7-16(8-3-1)13-20(26-23-15-17-9-6-12-22-14-17)21-24-18-10-4-5-11-19(18)25-21/h1-15,26H,(H,24,25)/b20-13+,23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.119 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -4.2836	SlogP: 4.0797	Reactive groups: 0

Topological Properties
Globularity: 0.0222731	Sterimol/B1: 2.60921	Sterimol/B2: 3.10805	Sterimol/B3: 3.51234
Sterimol/B4: 9.48177	Sterimol/L: 18.0073

Surface and Volume Properties
Accessible surface: 606.264	Positive charged surface: 389.38	Negative charged surface: 216.884	Volume: 336
Hydrophobic surface: 530.772	Hydrophilic surface: 75.492

Pharmacophoric Properties
Hydrogen bond donors: 3	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.