MMsINC Database Search


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MMsINC code: MMs00590415

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1cnc2c(cccc2)c1NC(CC)C

InChI:

InChI=1/C12H15N3/c1-3-9(2)15-12-10-6-4-5-7-11(10)13-8-14-12/h4-9H,3H2,1-2H3,(H,13,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.531 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -3.09833	SlogP: 2.8402	Reactive groups: 0

Topological Properties
Globularity: 0.122717	Sterimol/B1: 2.28667	Sterimol/B2: 2.91029	Sterimol/B3: 5.16574
Sterimol/B4: 6.42684	Sterimol/L: 12.3331

Surface and Volume Properties
Accessible surface: 427.168	Positive charged surface: 288.288	Negative charged surface: 133.663	Volume: 212.75
Hydrophobic surface: 318.378	Hydrophilic surface: 108.79

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.