MMsINC Database Search


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MMsINC code: MMs03429932

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C1N=C(Nc2c1[nH]c1c2cccc1)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9838 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.3695	SlogP: 1.6512	Reactive groups: 0

Topological Properties
Globularity: 0.0106361	Sterimol/B1: 2.37495	Sterimol/B2: 2.51278	Sterimol/B3: 4.63644
Sterimol/B4: 4.82765	Sterimol/L: 13.8502

Surface and Volume Properties
Accessible surface: 429.21	Positive charged surface: 292.996	Negative charged surface: 131.224	Volume: 214.75
Hydrophobic surface: 325.484	Hydrophilic surface: 103.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.