MMsINC Database Search


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MMsINC code: MMs03002718

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C(O)n1nnc2c1cccc2

InChI:

InChI=1/C14H13N3O2/c1-19-11-8-6-10(7-9-11)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-9,14,18H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5609 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.54714	SlogP: 2.0746	Reactive groups: 0

Topological Properties
Globularity: 0.124189	Sterimol/B1: 2.67272	Sterimol/B2: 3.92203	Sterimol/B3: 4.3817
Sterimol/B4: 5.28307	Sterimol/L: 14.7991

Surface and Volume Properties
Accessible surface: 468.825	Positive charged surface: 263.968	Negative charged surface: 204.857	Volume: 240.25
Hydrophobic surface: 362.918	Hydrophilic surface: 105.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.