MMsINC Database Search


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MMsINC code: MMs00615127

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(N\N=C\c1ncccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H12N4O/c20-15(19-18-9-11-5-3-4-8-16-11)13-10-17-14-7-2-1-6-12(13)14/h1-10,17H,(H,19,20)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9104 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -2.72283	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 6.163e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09952	Sterimol/B3: 2.52509
Sterimol/B4: 6.07039	Sterimol/L: 17.5174

Surface and Volume Properties
Accessible surface: 514.522	Positive charged surface: 296.594	Negative charged surface: 212.085	Volume: 253.5
Hydrophobic surface: 370.882	Hydrophilic surface: 143.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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.