MMsINC Database Search


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MMsINC code: MMs01733691

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

n1c(c2CC(Cc2nc1N)C(C)=C)C

InChI:

InChI=1/C11H15N3/c1-6(2)8-4-9-7(3)13-11(12)14-10(9)5-8/h8H,1,4-5H2,2-3H3,(H2,12,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8916 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -2.50558	SlogP: 1.65806	Reactive groups: 0

Topological Properties
Globularity: 0.112669	Sterimol/B1: 1.969	Sterimol/B2: 3.33215	Sterimol/B3: 3.46534
Sterimol/B4: 6.60002	Sterimol/L: 12.7435

Surface and Volume Properties
Accessible surface: 411.983	Positive charged surface: 287.765	Negative charged surface: 124.218	Volume: 199.75
Hydrophobic surface: 270.347	Hydrophilic surface: 141.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.