MMsINC Database Search


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MMsINC code: MMs03589634

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O(c1c2c(nc(nc2N)N)ccc1)c1ccccc1

InChI:

InChI=1/C14H12N4O/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5679 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -4.27189	SlogP: 2.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0681213	Sterimol/B1: 3.53756	Sterimol/B2: 3.60878	Sterimol/B3: 4.4931
Sterimol/B4: 5.14456	Sterimol/L: 14.8219

Surface and Volume Properties
Accessible surface: 464.161	Positive charged surface: 295.915	Negative charged surface: 163.775	Volume: 235.125
Hydrophobic surface: 286.396	Hydrophilic surface: 177.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.