MMsINC Database Search


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MMsINC code: MMs01815473

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

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

InChI:

InChI=1/C13H13N3O/c1-3-17-13-12-11(14-7-15-13)9-6-8(2)4-5-10(9)16-12/h4-7,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3903 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.55589	SlogP: 2.81822	Reactive groups: 0

Topological Properties
Globularity: 0.0114376	Sterimol/B1: 2.37497	Sterimol/B2: 2.5125	Sterimol/B3: 3.35915
Sterimol/B4: 6.32292	Sterimol/L: 15.3332

Surface and Volume Properties
Accessible surface: 458.759	Positive charged surface: 311.624	Negative charged surface: 140.611	Volume: 221.625
Hydrophobic surface: 339.472	Hydrophilic surface: 119.287

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.