MMsINC Database Search


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MMsINC code: MMs00836643

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O(C)c1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C12H11N3O/c1-7-3-4-9-8(5-7)10-11(15-9)12(16-2)14-6-13-10/h3-6,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6436 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -3.22868	SlogP: 2.42812	Reactive groups: 0

Topological Properties
Globularity: 0.0102578	Sterimol/B1: 2.37774	Sterimol/B2: 2.5123	Sterimol/B3: 4.07471
Sterimol/B4: 5.14835	Sterimol/L: 13.9188

Surface and Volume Properties
Accessible surface: 427.291	Positive charged surface: 299.858	Negative charged surface: 121.804	Volume: 205.375
Hydrophobic surface: 328.886	Hydrophilic surface: 98.405

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.