MMsINC Database Search


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MMsINC code: MMs02665345

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(N\N=C\c1ccccc1)Cn1nccc1C

InChI:

InChI=1/C13H14N4O/c1-11-7-8-15-17(11)10-13(18)16-14-9-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,18)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3178 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.20803	SlogP: 1.60822	Reactive groups: 0

Topological Properties
Globularity: 0.0582866	Sterimol/B1: 2.03123	Sterimol/B2: 3.46904	Sterimol/B3: 4.48287
Sterimol/B4: 5.605	Sterimol/L: 15.843

Surface and Volume Properties
Accessible surface: 499.24	Positive charged surface: 319.198	Negative charged surface: 180.042	Volume: 240.125
Hydrophobic surface: 401.813	Hydrophilic surface: 97.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.