MMsINC Database Search


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MMsINC code: MMs02097967

Type: Neutral
Formula: C₁₂H₁₇N₃

SMILES:

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

InChI:

InChI=1/C12H17N3/c1-7(2)15-6-14-12-10(15)5-8(3)9(4)11(12)13/h5-7H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5313 kcal/mol

Physical Properties
Molecular Weight: 203.289 g/mol	logS: -2.70828	SlogP: 2.91174	Reactive groups: 0

Topological Properties
Globularity: 0.0774374	Sterimol/B1: 2.24915	Sterimol/B2: 3.61958	Sterimol/B3: 3.62902
Sterimol/B4: 7.05944	Sterimol/L: 11.8848

Surface and Volume Properties
Accessible surface: 423.658	Positive charged surface: 293.307	Negative charged surface: 130.351	Volume: 218.75
Hydrophobic surface: 313.229	Hydrophilic surface: 110.429

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.