MMsINC Database Search


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MMsINC code: MMs02099563

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n12CCCCc1nnc2-c1ccccc1

InChI:

InChI=1/C12H13N3/c1-2-6-10(7-3-1)12-14-13-11-8-4-5-9-15(11)12/h1-3,6-7H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5074 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.98228	SlogP: 2.54777	Reactive groups: 0

Topological Properties
Globularity: 0.0374327	Sterimol/B1: 2.8364	Sterimol/B2: 3.10459	Sterimol/B3: 3.36232
Sterimol/B4: 4.90689	Sterimol/L: 12.6967

Surface and Volume Properties
Accessible surface: 402.298	Positive charged surface: 253.708	Negative charged surface: 148.591	Volume: 200
Hydrophobic surface: 358.92	Hydrophilic surface: 43.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.