MMsINC Database Search


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MMsINC code: MMs01985818

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1cnc2c(cc(cc2)C)c1NCC=C

InChI:

InChI=1/C12H13N3/c1-3-6-13-12-10-7-9(2)4-5-11(10)14-8-15-12/h3-5,7-8H,1,6H2,2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0134 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -3.21229	SlogP: 2.53612	Reactive groups: 0

Topological Properties
Globularity: 0.0285677	Sterimol/B1: 2.09993	Sterimol/B2: 2.66866	Sterimol/B3: 2.74763
Sterimol/B4: 8.0972	Sterimol/L: 12.8967

Surface and Volume Properties
Accessible surface: 431.405	Positive charged surface: 275.749	Negative charged surface: 150.346	Volume: 207.25
Hydrophobic surface: 295.079	Hydrophilic surface: 136.326

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.