MMsINC Database Search


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MMsINC code: MMs02296646

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O(C)c1nncc2[nH]c(cc12)-c1ccccc1

InChI:

InChI=1/C13H11N3O/c1-17-13-10-7-11(9-5-3-2-4-6-9)15-12(10)8-14-16-13/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5348 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.16628	SlogP: 2.6335	Reactive groups: 0

Topological Properties
Globularity: 0.00480624	Sterimol/B1: 2.37442	Sterimol/B2: 2.37597	Sterimol/B3: 2.60953
Sterimol/B4: 6.65729	Sterimol/L: 14.0945

Surface and Volume Properties
Accessible surface: 440.377	Positive charged surface: 272.437	Negative charged surface: 162.238	Volume: 221.25
Hydrophobic surface: 366.006	Hydrophilic surface: 74.371

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.