MMsINC Database Search


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MMsINC code: MMs03417504

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1Nc2c(N(c3ncccc13)C)cccc2

InChI:

InChI=1/C13H11N3O/c1-16-11-7-3-2-6-10(11)15-13(17)9-5-4-8-14-12(9)16/h2-8H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7099 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.51376	SlogP: 2.4152	Reactive groups: 0

Topological Properties
Globularity: 0.209803	Sterimol/B1: 2.14166	Sterimol/B2: 2.47484	Sterimol/B3: 4.79587
Sterimol/B4: 6.35053	Sterimol/L: 11.8608

Surface and Volume Properties
Accessible surface: 417.451	Positive charged surface: 276.07	Negative charged surface: 141.381	Volume: 213.375
Hydrophobic surface: 345.589	Hydrophilic surface: 71.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.