MMsINC Database Search


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MMsINC code: MMs00854504

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1cnc2c(cccc2)c1NCC(C)C

InChI:

InChI=1/C12H15N3/c1-9(2)7-13-12-10-5-3-4-6-11(10)14-8-15-12/h3-6,8-9H,7H2,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6752 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -2.97289	SlogP: 2.6977	Reactive groups: 0

Topological Properties
Globularity: 0.0399326	Sterimol/B1: 2.3461	Sterimol/B2: 3.70554	Sterimol/B3: 4.80408
Sterimol/B4: 4.91913	Sterimol/L: 13.4406

Surface and Volume Properties
Accessible surface: 426.381	Positive charged surface: 292.289	Negative charged surface: 129.612	Volume: 211.75
Hydrophobic surface: 309.851	Hydrophilic surface: 116.53

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.