MMsINC Database Search


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MMsINC code: MMs02190014

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)NN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9238 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.83646	SlogP: 1.7978	Reactive groups: 0

Topological Properties
Globularity: 0.0821644	Sterimol/B1: 3.40833	Sterimol/B2: 3.61622	Sterimol/B3: 3.6365
Sterimol/B4: 6.40942	Sterimol/L: 14.1482

Surface and Volume Properties
Accessible surface: 464.032	Positive charged surface: 272.618	Negative charged surface: 191.413	Volume: 238
Hydrophobic surface: 339.434	Hydrophilic surface: 124.598

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.