MMsINC Database Search


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MMsINC code: MMs01010116

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C1N(C)C(c2c1[nH]nc2C)c1ncccc1

InChI:

InChI=1/C12H12N4O/c1-7-9-10(15-14-7)12(17)16(2)11(9)8-5-3-4-6-13-8/h3-6,11H,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3504 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -1.11245	SlogP: 1.38362	Reactive groups: 0

Topological Properties
Globularity: 0.255043	Sterimol/B1: 2.13669	Sterimol/B2: 2.84498	Sterimol/B3: 4.98195
Sterimol/B4: 8.25889	Sterimol/L: 11.0873

Surface and Volume Properties
Accessible surface: 429.162	Positive charged surface: 291.246	Negative charged surface: 137.916	Volume: 216.375
Hydrophobic surface: 313.394	Hydrophilic surface: 115.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.