MMsINC Database Search


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MMsINC code: MMs02190133

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C(Nc1ccccc1)c1nn(cc1)C

InChI:

InChI=1/C11H11N3O/c1-14-8-7-10(13-14)11(15)12-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5283 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -1.83784	SlogP: 2.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0173278	Sterimol/B1: 2.27263	Sterimol/B2: 2.55492	Sterimol/B3: 2.79566
Sterimol/B4: 5.34477	Sterimol/L: 14.3434

Surface and Volume Properties
Accessible surface: 422.339	Positive charged surface: 264.557	Negative charged surface: 157.781	Volume: 197.5
Hydrophobic surface: 335.223	Hydrophilic surface: 87.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.