MMsINC Database Search


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MMsINC code: MMs02657775

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1cc(N)ccc1Nc1ccc(cc1)C

InChI:

InChI=1/C12H13N3/c1-9-2-5-11(6-3-9)15-12-7-4-10(13)8-14-12/h2-8H,13H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9682 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.25312	SlogP: 2.71582	Reactive groups: 0

Topological Properties
Globularity: 0.0280358	Sterimol/B1: 2.54168	Sterimol/B2: 2.67393	Sterimol/B3: 2.86806
Sterimol/B4: 5.07072	Sterimol/L: 13.894

Surface and Volume Properties
Accessible surface: 422.115	Positive charged surface: 284.16	Negative charged surface: 137.955	Volume: 205.25
Hydrophobic surface: 330.825	Hydrophilic surface: 91.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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.