MMsINC Database Search


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MMsINC code: MMs02484839

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

N1\C(=N/C#N)\C=CCC1c1ccccc1

InChI:

InChI=1/C12H11N3/c13-9-14-12-8-4-7-11(15-12)10-5-2-1-3-6-10/h1-6,8,11H,7H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5436 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -2.59569	SlogP: 2.25228	Reactive groups: 0

Topological Properties
Globularity: 0.280759	Sterimol/B1: 3.10687	Sterimol/B2: 3.98009	Sterimol/B3: 4.04798
Sterimol/B4: 5.30588	Sterimol/L: 10.5063

Surface and Volume Properties
Accessible surface: 397.613	Positive charged surface: 232.049	Negative charged surface: 165.564	Volume: 200.25
Hydrophobic surface: 263.563	Hydrophilic surface: 134.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.