MMsINC Database Search


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MMsINC code: MMs01550703

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

O(C)c1cccc(\C=N\Nc2[nH]c3c(n2)cccc3)c1O

InChI:

InChI=1/C15H14N4O2/c1-21-13-8-4-5-10(14(13)20)9-16-19-15-17-11-6-2-3-7-12(11)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)=84.1415 kcal/mol

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

Topological Properties
Globularity: 0.00350325	Sterimol/B1: 2.37283	Sterimol/B2: 2.37624	Sterimol/B3: 2.57346
Sterimol/B4: 7.24793	Sterimol/L: 16.3974

Surface and Volume Properties
Accessible surface: 534.252	Positive charged surface: 368.399	Negative charged surface: 165.853	Volume: 265.625
Hydrophobic surface: 394.07	Hydrophilic surface: 140.182

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.