MMsINC Database Search


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MMsINC code: MMs02683323

Type: Neutral
Formula: C₁₅H₁₃N₅O

SMILES:

O=C(N\N=C\c1[nH]ccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C15H13N5O/c21-15(20-17-10-12-7-4-8-16-12)14-9-13(18-19-14)11-5-2-1-3-6-11/h1-10,16H,(H,18,19)(H,20,21)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2701 kcal/mol

Physical Properties
Molecular Weight: 279.303 g/mol	logS: -3.11843	SlogP: 2.1687	Reactive groups: 0

Topological Properties
Globularity: 2.21254e-07	Sterimol/B1: 2.09738	Sterimol/B2: 2.09941	Sterimol/B3: 3.55459
Sterimol/B4: 4.0713	Sterimol/L: 19.8056

Surface and Volume Properties
Accessible surface: 548.725	Positive charged surface: 294.318	Negative charged surface: 254.408	Volume: 265
Hydrophobic surface: 343.311	Hydrophilic surface: 205.414

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.