MMsINC Database Search


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MMsINC code: MMs02815344

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

[nH]1nc2nc3CCCCc3nc2c1-c1ccccc1

InChI:

InChI=1/C15H14N4/c1-2-6-10(7-3-1)13-14-15(19-18-13)17-12-9-5-4-8-11(12)16-14/h1-3,6-7H,4-5,8-9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7731 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -3.68064	SlogP: 2.89864	Reactive groups: 0

Topological Properties
Globularity: 0.0447023	Sterimol/B1: 2.78205	Sterimol/B2: 2.96783	Sterimol/B3: 3.00106
Sterimol/B4: 6.46362	Sterimol/L: 14.3442

Surface and Volume Properties
Accessible surface: 474.594	Positive charged surface: 307.014	Negative charged surface: 167.58	Volume: 244.375
Hydrophobic surface: 373.482	Hydrophilic surface: 101.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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.