MMsINC Database Search


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MMsINC code: MMs01294732

Type: Neutral
Formula: C₁₄H₁₁N₅

SMILES:

n12C=C(N(c1nc1ncncc12)C)c1ccccc1

InChI:

InChI=1/C14H11N5/c1-18-12(10-5-3-2-4-6-10)8-19-11-7-15-9-16-13(11)17-14(18)19/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3636 kcal/mol

Physical Properties
Molecular Weight: 249.277 g/mol	logS: -4.14996	SlogP: 2.2317	Reactive groups: 0

Topological Properties
Globularity: 0.0339633	Sterimol/B1: 2.13677	Sterimol/B2: 2.22015	Sterimol/B3: 3.39864
Sterimol/B4: 6.52095	Sterimol/L: 15.5157

Surface and Volume Properties
Accessible surface: 458.012	Positive charged surface: 305.599	Negative charged surface: 152.414	Volume: 234.625
Hydrophobic surface: 346.723	Hydrophilic surface: 111.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.