MMsINC Database Search


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MMsINC code: MMs03522116

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

[nH]1c2c(c3c1cccc3)cnc(N)c2C

InChI:

InChI=1/C12H11N3/c1-7-11-9(6-14-12(7)13)8-4-2-3-5-10(8)15-11/h2-6,15H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3288 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -2.45593	SlogP: 2.60672	Reactive groups: 0

Topological Properties
Globularity: 0.00710057	Sterimol/B1: 2.10152	Sterimol/B2: 2.3695	Sterimol/B3: 2.51192
Sterimol/B4: 6.11964	Sterimol/L: 12.4474

Surface and Volume Properties
Accessible surface: 395.83	Positive charged surface: 242.426	Negative charged surface: 141.435	Volume: 193.875
Hydrophobic surface: 298.751	Hydrophilic surface: 97.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.