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MMsINC code: MMs01461675

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C(N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)C(=O)N

InChI:

InChI=1/C18H15N5O2/c19-17(24)18(25)21-20-11-14-12-23(15-9-5-2-6-10-15)22-16(14)13-7-3-1-4-8-13/h1-12H,(H2,19,24)(H,21,25)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.721 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -4.5979	SlogP: 1.4747	Reactive groups: 0

Topological Properties
Globularity: 0.0171585	Sterimol/B1: 2.62176	Sterimol/B2: 2.93238	Sterimol/B3: 3.02919
Sterimol/B4: 8.35971	Sterimol/L: 18.1739

Surface and Volume Properties
Accessible surface: 583.458	Positive charged surface: 331.082	Negative charged surface: 252.376	Volume: 313
Hydrophobic surface: 380.519	Hydrophilic surface: 202.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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.