MMsINC Database Search


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MMsINC code: MMs02329297

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1c(nc2c(CCC2)c1N)-c1ccccc1

InChI:

InChI=1/C13H13N3/c14-12-10-7-4-8-11(10)15-13(16-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4239 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.57913	SlogP: 2.21444	Reactive groups: 0

Topological Properties
Globularity: 0.0175676	Sterimol/B1: 2.65534	Sterimol/B2: 2.83152	Sterimol/B3: 3.8098
Sterimol/B4: 5.26114	Sterimol/L: 13.5994

Surface and Volume Properties
Accessible surface: 435.659	Positive charged surface: 283.569	Negative charged surface: 146.555	Volume: 212.375
Hydrophobic surface: 346.458	Hydrophilic surface: 89.201

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.