MMsINC Database Search


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MMsINC code: MMs02262533

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1c(ccnc1N)CCc1ccccc1

InChI:

InChI=1/C12H13N3/c13-12-14-9-8-11(15-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.05041 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.62768	SlogP: 1.84394	Reactive groups: 0

Topological Properties
Globularity: 0.0428694	Sterimol/B1: 2.89861	Sterimol/B2: 3.05815	Sterimol/B3: 3.88429
Sterimol/B4: 4.16788	Sterimol/L: 13.7844

Surface and Volume Properties
Accessible surface: 434.91	Positive charged surface: 289.49	Negative charged surface: 145.42	Volume: 206.25
Hydrophobic surface: 331.081	Hydrophilic surface: 103.829

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.