MMsINC Database Search


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MMsINC code: MMs01752725

Type: Neutral
Formula: C₁₄H₁₁N₅O

SMILES:

O=C(N\N=C\c1ccncc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H11N5O/c20-14(19-18-8-10-3-5-15-6-4-10)11-1-2-12-13(7-11)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)=72.5268 kcal/mol

Physical Properties
Molecular Weight: 265.276 g/mol	logS: -2.69971	SlogP: 1.7218	Reactive groups: 0

Topological Properties
Globularity: 2.37877e-07	Sterimol/B1: 2.09958	Sterimol/B2: 2.10085	Sterimol/B3: 3.00523
Sterimol/B4: 5.37848	Sterimol/L: 17.8766

Surface and Volume Properties
Accessible surface: 497.028	Positive charged surface: 333.558	Negative charged surface: 163.47	Volume: 247.75
Hydrophobic surface: 353.021	Hydrophilic surface: 144.007

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.