MMsINC Database Search


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MMsINC code: MMs02815979

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C(NN)C=1C=Cc2nc(cn2C=1)-c1ccccc1

InChI:

InChI=1/C14H12N4O/c15-17-14(19)11-6-7-13-16-12(9-18(13)8-11)10-4-2-1-3-5-10/h1-9H,15H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.777 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.27898	SlogP: 1.4077	Reactive groups: 0

Topological Properties
Globularity: 0.000974572	Sterimol/B1: 2.11229	Sterimol/B2: 2.17874	Sterimol/B3: 3.60028
Sterimol/B4: 4.58292	Sterimol/L: 17.0062

Surface and Volume Properties
Accessible surface: 479.164	Positive charged surface: 258.263	Negative charged surface: 220.9	Volume: 238.375
Hydrophobic surface: 323.009	Hydrophilic surface: 156.155

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.