MMsINC Database Search


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MMsINC code: MMs00125334

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(Nc1ccccc1C)c1nccnc1

InChI:

InChI=1/C12H11N3O/c1-9-4-2-3-5-10(9)15-12(16)11-8-13-6-7-14-11/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8817 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -1.15198	SlogP: 2.03732	Reactive groups: 0

Topological Properties
Globularity: 0.0178772	Sterimol/B1: 1.99127	Sterimol/B2: 2.26605	Sterimol/B3: 2.77517
Sterimol/B4: 6.58404	Sterimol/L: 14.092

Surface and Volume Properties
Accessible surface: 427.452	Positive charged surface: 293.501	Negative charged surface: 133.951	Volume: 207.25
Hydrophobic surface: 361.5	Hydrophilic surface: 65.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.