MMsINC Database Search


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MMsINC code: MMs03195614

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

O(C)c1cc(\C=N\Nc2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C15H14N4O2/c1-21-11-6-7-14(20)10(8-11)9-16-19-15-17-12-4-2-3-5-13(12)18-15/h2-9,20H,1H3,(H2,17,18,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0829 kcal/mol

Physical Properties
Molecular Weight: 282.303 g/mol	logS: -3.71678	SlogP: 2.7231	Reactive groups: 0

Topological Properties
Globularity: 0.0029735	Sterimol/B1: 2.36325	Sterimol/B2: 2.38656	Sterimol/B3: 3.90675
Sterimol/B4: 4.24882	Sterimol/L: 18.8349

Surface and Volume Properties
Accessible surface: 533.614	Positive charged surface: 363.501	Negative charged surface: 170.113	Volume: 265.75
Hydrophobic surface: 388.1	Hydrophilic surface: 145.514

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.