MMsINC Database Search


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MMsINC code: MMs03767208

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C1NC(=O)N(C)C(N)=C1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C14H13N3O3/c1-17-12(15)11(13(19)16-14(17)20)10(18)8-7-9-5-3-2-4-6-9/h2-8H,15H2,1H3,(H,16,19,20)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1957 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.96784	SlogP: 0.6208	Reactive groups: 1

Topological Properties
Globularity: 0.00448295	Sterimol/B1: 2.30661	Sterimol/B2: 2.5305	Sterimol/B3: 3.56777
Sterimol/B4: 4.72035	Sterimol/L: 15.855

Surface and Volume Properties
Accessible surface: 480.57	Positive charged surface: 293.767	Negative charged surface: 186.803	Volume: 245.875
Hydrophobic surface: 295.109	Hydrophilic surface: 185.461

Pharmacophoric Properties
Hydrogen bond donors: 2	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.