MMsINC Database Search


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MMsINC code: MMs01729072

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(CC)c1cc(ccc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C18H17N5O2/c1-2-25-15-8-5-6-13(10-15)16-11-17(22-21-16)18(24)23-20-12-14-7-3-4-9-19-14/h3-12H,2H2,1H3,(H,21,22)(H,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9045 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.79466	SlogP: 2.6343	Reactive groups: 0

Topological Properties
Globularity: 0.00216923	Sterimol/B1: 2.1942	Sterimol/B2: 2.39169	Sterimol/B3: 2.44253
Sterimol/B4: 6.5119	Sterimol/L: 22.9678

Surface and Volume Properties
Accessible surface: 635.029	Positive charged surface: 393.836	Negative charged surface: 241.193	Volume: 319.875
Hydrophobic surface: 439.702	Hydrophilic surface: 195.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.