MMsINC Database Search


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MMsINC code: MMs02282679

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1cc2c(cc1)c(\N=C\N(C)C)ccc2

InChI:

InChI=1/C12H13N3/c1-15(2)9-14-12-5-3-4-10-8-13-7-6-11(10)12/h3-9H,1-2H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8924 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.09177	SlogP: 2.4562	Reactive groups: 0

Topological Properties
Globularity: 0.050816	Sterimol/B1: 2.28795	Sterimol/B2: 3.8944	Sterimol/B3: 4.12315
Sterimol/B4: 6.08272	Sterimol/L: 12.8708

Surface and Volume Properties
Accessible surface: 430.061	Positive charged surface: 336.124	Negative charged surface: 83.0413	Volume: 208.125
Hydrophobic surface: 401.546	Hydrophilic surface: 28.515

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.