MMsINC Database Search


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MMsINC code: MMs00136603

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C14H13N3O/c1-18-11-5-2-9(3-6-11)14-16-12-7-4-10(15)8-13(12)17-14/h2-8H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1945 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -4.2615	SlogP: 2.8207	Reactive groups: 0

Topological Properties
Globularity: 0.00301657	Sterimol/B1: 2.37436	Sterimol/B2: 2.37477	Sterimol/B3: 3.87719
Sterimol/B4: 4.58895	Sterimol/L: 16.8026

Surface and Volume Properties
Accessible surface: 474.542	Positive charged surface: 316.064	Negative charged surface: 158.478	Volume: 232.875
Hydrophobic surface: 367.14	Hydrophilic surface: 107.402

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.