MMsINC Database Search


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MMsINC code: MMs02098004

Type: Neutral
Formula: C₁₂H₁₇N₃

SMILES:

n1c2c(n(c1)CCC)cc(C)c(C)c2N

InChI:

InChI=1/C12H17N3/c1-4-5-15-7-14-12-10(15)6-8(2)9(3)11(12)13/h6-7H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9713 kcal/mol

Physical Properties
Molecular Weight: 203.289 g/mol	logS: -2.58284	SlogP: 2.91174	Reactive groups: 0

Topological Properties
Globularity: 0.047295	Sterimol/B1: 2.43838	Sterimol/B2: 3.21775	Sterimol/B3: 3.79081
Sterimol/B4: 5.47089	Sterimol/L: 12.7519

Surface and Volume Properties
Accessible surface: 432.502	Positive charged surface: 313.016	Negative charged surface: 119.486	Volume: 215.875
Hydrophobic surface: 336.708	Hydrophilic surface: 95.794

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