MMsINC Database Search


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MMsINC code: MMs00102376

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(N\N=C\c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C15H12N4O/c20-15(11-6-2-1-3-7-11)19-16-10-14-17-12-8-4-5-9-13(12)18-14/h1-10H,(H,17,18)(H,19,20)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5068 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -3.78967	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 7.50607e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10025	Sterimol/B3: 3.52883
Sterimol/B4: 4.37405	Sterimol/L: 18.3213

Surface and Volume Properties
Accessible surface: 515.323	Positive charged surface: 284.885	Negative charged surface: 230.438	Volume: 255.125
Hydrophobic surface: 389.919	Hydrophilic surface: 125.404

Pharmacophoric Properties
Hydrogen bond donors: 3	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.