MMsINC Database Search


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MMsINC code: MMs02209889

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(N\N=C(\C)/c1cccnc1)c1ccncc1

InChI:

InChI=1/C13H12N4O/c1-10(12-3-2-6-15-9-12)16-17-13(18)11-4-7-14-8-5-11/h2-9H,1H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5521 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -1.32803	SlogP: 1.6306	Reactive groups: 0

Topological Properties
Globularity: 0.00364521	Sterimol/B1: 2.04887	Sterimol/B2: 2.10293	Sterimol/B3: 2.5121
Sterimol/B4: 6.09183	Sterimol/L: 15.8875

Surface and Volume Properties
Accessible surface: 462.498	Positive charged surface: 311.904	Negative charged surface: 150.595	Volume: 232.125
Hydrophobic surface: 374.146	Hydrophilic surface: 88.352

Pharmacophoric Properties
Hydrogen bond donors: 1	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.