MMsINC Database Search


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MMsINC code: MMs00602083

Type: Neutral
Formula: C₁₄H₁₁N₅O

SMILES:

O=C(N\N=C\c1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

InChI=1/C14H11N5O/c20-14(10-4-3-7-15-8-10)19-16-9-13-17-11-5-1-2-6-12(11)18-13/h1-9H,(H,17,18)(H,19,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4083 kcal/mol

Physical Properties
Molecular Weight: 265.276 g/mol	logS: -2.53153	SlogP: 1.7218	Reactive groups: 0

Topological Properties
Globularity: 2.60038e-07	Sterimol/B1: 2.09925	Sterimol/B2: 2.10131	Sterimol/B3: 3.68921
Sterimol/B4: 4.20246	Sterimol/L: 18.2382

Surface and Volume Properties
Accessible surface: 512.896	Positive charged surface: 317.142	Negative charged surface: 195.755	Volume: 249.625
Hydrophobic surface: 365.956	Hydrophilic surface: 146.94

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.