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MMsINC code: MMs02320465

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C1NC(Nc2ccc(cc2)C)=CC(=N1)N

InChI:

InChI=1/C11H12N4O/c1-7-2-4-8(5-3-7)13-10-6-9(12)14-11(16)15-10/h2-6H,1H3,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4825 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -3.03329	SlogP: 1.32872	Reactive groups: 0

Topological Properties
Globularity: 0.0310121	Sterimol/B1: 2.75577	Sterimol/B2: 2.81218	Sterimol/B3: 4.10325
Sterimol/B4: 4.59849	Sterimol/L: 14.0846

Surface and Volume Properties
Accessible surface: 427.23	Positive charged surface: 257.376	Negative charged surface: 169.854	Volume: 202.875
Hydrophobic surface: 243.887	Hydrophilic surface: 183.343

Pharmacophoric Properties
Hydrogen bond donors: 3	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.