MMsINC Database Search


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MMsINC code: MMs02901935

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1c2c(n(C)c1N)ccc1c2nccc1

InChI:

InChI=1/C11H10N4/c1-15-8-5-4-7-3-2-6-13-9(7)10(8)14-11(15)12/h2-6H,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5683 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -2.60975	SlogP: 2.0629	Reactive groups: 0

Topological Properties
Globularity: 0.007395	Sterimol/B1: 2.10136	Sterimol/B2: 2.51284	Sterimol/B3: 3.20255
Sterimol/B4: 5.30323	Sterimol/L: 12.2847

Surface and Volume Properties
Accessible surface: 394.659	Positive charged surface: 273.291	Negative charged surface: 115.804	Volume: 189.625
Hydrophobic surface: 275.194	Hydrophilic surface: 119.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.