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MMsINC code: MMs00412459

Type: Neutral
Formula: C₂₂H₁₇N₅O

SMILES:

O=C(N\N=C\c1ccncc1)c1[nH]nc(c1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17N5O/c28-22(27-24-15-16-10-12-23-13-11-16)21-14-20(25-26-21)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-15H,(H,25,26)(H,27,28)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.046 kcal/mol

Physical Properties
Molecular Weight: 367.412 g/mol	logS: -5.69053	SlogP: 3.9026	Reactive groups: 0

Topological Properties
Globularity: 1.88175e-07	Sterimol/B1: 2.09826	Sterimol/B2: 2.10358	Sterimol/B3: 3.89905
Sterimol/B4: 4.55418	Sterimol/L: 24.0482

Surface and Volume Properties
Accessible surface: 662.356	Positive charged surface: 370.261	Negative charged surface: 281.024	Volume: 358.375
Hydrophobic surface: 508.36	Hydrophilic surface: 153.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.