MMsINC Database Search


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MMsINC code: MMs02196089

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C(Nc1ccccc1)c1nn(cc1N)C

InChI:

InChI=1/C11H12N4O/c1-15-7-9(12)10(14-15)11(16)13-8-5-3-2-4-6-8/h2-7H,12H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.979 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -1.55872	SlogP: 1.6138	Reactive groups: 0

Topological Properties
Globularity: 0.0241489	Sterimol/B1: 2.43852	Sterimol/B2: 2.54938	Sterimol/B3: 2.91808
Sterimol/B4: 6.30737	Sterimol/L: 14.2635

Surface and Volume Properties
Accessible surface: 440.512	Positive charged surface: 297.318	Negative charged surface: 143.194	Volume: 207.5
Hydrophobic surface: 304.312	Hydrophilic surface: 136.2

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.