MMsINC Database Search


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MMsINC code: MMs01769407

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C1NC(=NC(NCc2ccccc2)=C1)N

InChI:

InChI=1/C11H12N4O/c12-11-14-9(6-10(16)15-11)13-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.8473 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -2.50341	SlogP: 0.3285	Reactive groups: 0

Topological Properties
Globularity: 0.0785566	Sterimol/B1: 3.61717	Sterimol/B2: 3.61835	Sterimol/B3: 4.18465
Sterimol/B4: 4.2692	Sterimol/L: 13.854

Surface and Volume Properties
Accessible surface: 440.353	Positive charged surface: 276.599	Negative charged surface: 163.754	Volume: 206.125
Hydrophobic surface: 251.934	Hydrophilic surface: 188.419

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.