MMsINC Database Search


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MMsINC code: MMs00592254

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C1NC(=NN=C1C)NC(C)c1ccccc1

InChI:

InChI=1/C12H14N4O/c1-8(10-6-4-3-5-7-10)13-12-14-11(17)9(2)15-16-12/h3-8H,1-2H3,(H2,13,14,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6264 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -2.87576	SlogP: 1.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0796472	Sterimol/B1: 2.72986	Sterimol/B2: 3.15364	Sterimol/B3: 4.2974
Sterimol/B4: 4.49255	Sterimol/L: 14.8234

Surface and Volume Properties
Accessible surface: 457.988	Positive charged surface: 269.409	Negative charged surface: 188.58	Volume: 222.5
Hydrophobic surface: 312.141	Hydrophilic surface: 145.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.