MMsINC Database Search


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MMsINC code: MMs01779257

Type: Neutral
Formula: C₁₈H₁₄N₆O

SMILES:

O=C(N\N=C\c1ncccc1)c1[nH]nc(c1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14N6O/c25-18(24-21-10-12-5-3-4-8-19-12)17-9-16(22-23-17)14-11-20-15-7-2-1-6-13(14)15/h1-11,20H,(H,22,23)(H,24,25)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3348 kcal/mol

Physical Properties
Molecular Weight: 330.351 g/mol	logS: -3.70697	SlogP: 2.7169	Reactive groups: 0

Topological Properties
Globularity: 7.85429e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10056	Sterimol/B3: 2.55161
Sterimol/B4: 6.34016	Sterimol/L: 21.1189

Surface and Volume Properties
Accessible surface: 601.048	Positive charged surface: 337.903	Negative charged surface: 251.787	Volume: 312
Hydrophobic surface: 392.311	Hydrophilic surface: 208.737

Pharmacophoric Properties
Hydrogen bond donors: 4	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.