MMsINC Database Search


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MMsINC code: MMs03266328

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1cc2[nH]c(nc2cc1)-c1nc(ccc1)C

InChI:

InChI=1/C14H13N3O/c1-9-4-3-5-12(15-9)14-16-11-7-6-10(18-2)8-13(11)17-14/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9606 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.56467	SlogP: 2.94192	Reactive groups: 0

Topological Properties
Globularity: 0.00611483	Sterimol/B1: 2.26418	Sterimol/B2: 2.3765	Sterimol/B3: 2.5122
Sterimol/B4: 6.11665	Sterimol/L: 15.9005

Surface and Volume Properties
Accessible surface: 476.734	Positive charged surface: 314.093	Negative charged surface: 162.641	Volume: 232.5
Hydrophobic surface: 415.217	Hydrophilic surface: 61.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.