MMsINC Database Search


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MMsINC code: MMs01749634

Type: Neutral
Formula: C₁₄H₁₁N₅O

SMILES:

O=C(N\N=C\c1ncccc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H11N5O/c20-14(19-18-8-11-3-1-2-6-15-11)10-4-5-12-13(7-10)17-9-16-12/h1-9H,(H,16,17)(H,19,20)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9434 kcal/mol

Physical Properties
Molecular Weight: 265.276 g/mol	logS: -2.85263	SlogP: 1.7218	Reactive groups: 0

Topological Properties
Globularity: 2.01266e-07	Sterimol/B1: 2.09938	Sterimol/B2: 2.10051	Sterimol/B3: 3.60793
Sterimol/B4: 4.78043	Sterimol/L: 18.2519

Surface and Volume Properties
Accessible surface: 507.4	Positive charged surface: 321.025	Negative charged surface: 186.375	Volume: 247
Hydrophobic surface: 357.094	Hydrophilic surface: 150.306

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.