MMsINC Database Search


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MMsINC code: MMs02818946

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

n1c(C)c(-c2ccccc2)c(nc1N)N

InChI:

InChI=1/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0376 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: -3.38227	SlogP: 1.61642	Reactive groups: 0

Topological Properties
Globularity: 0.100927	Sterimol/B1: 2.10816	Sterimol/B2: 2.70047	Sterimol/B3: 3.71608
Sterimol/B4: 6.96153	Sterimol/L: 12.8304

Surface and Volume Properties
Accessible surface: 406.264	Positive charged surface: 271.503	Negative charged surface: 133.075	Volume: 197.125
Hydrophobic surface: 239.52	Hydrophilic surface: 166.744

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.