MMsINC Database Search


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MMsINC code: MMs03459480

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

[nH]1c2c(c3c1cccc3)cnc(N)c2CC

InChI:

InChI=1/C13H13N3/c1-2-8-12-10(7-15-13(8)14)9-5-3-4-6-11(9)16-12/h3-7,16H,2H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4528 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -2.97115	SlogP: 2.86067	Reactive groups: 0

Topological Properties
Globularity: 0.0349367	Sterimol/B1: 2.06854	Sterimol/B2: 2.4399	Sterimol/B3: 3.4218
Sterimol/B4: 6.32673	Sterimol/L: 12.244

Surface and Volume Properties
Accessible surface: 416.039	Positive charged surface: 261.014	Negative charged surface: 144.089	Volume: 209.25
Hydrophobic surface: 304.936	Hydrophilic surface: 111.103

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.