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MMsINC code: MMs02335323

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(Nc1ccc(N)cc1)Nc1ccc(N)cc1

InChI:

InChI=1/C13H14N4O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,14-15H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5338 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.69381	SlogP: 2.495	Reactive groups: 0

Topological Properties
Globularity: 0.0255769	Sterimol/B1: 2.29206	Sterimol/B2: 3.13915	Sterimol/B3: 3.31625
Sterimol/B4: 4.25123	Sterimol/L: 16.167

Surface and Volume Properties
Accessible surface: 476.508	Positive charged surface: 309.823	Negative charged surface: 166.685	Volume: 233.75
Hydrophobic surface: 295.863	Hydrophilic surface: 180.645

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	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.