MMsINC Database Search


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MMsINC code: MMs03035766

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

OC(=O)c1ccc(cc1)\C=N\N/C(/O)=C\C(=O)NCC=C

InChI:

InChI=1/C14H15N3O4/c1-2-7-15-12(18)8-13(19)17-16-9-10-3-5-11(6-4-10)14(20)21/h2-6,8-9,17,19H,1,7H2,(H,15,18)(H,20,21)/b13-8+,16-9+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7857 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.05711	SlogP: 1.0099	Reactive groups: 0

Topological Properties
Globularity: 0.00686759	Sterimol/B1: 2.36742	Sterimol/B2: 3.11348	Sterimol/B3: 3.2466
Sterimol/B4: 5.69272	Sterimol/L: 20.3875

Surface and Volume Properties
Accessible surface: 554.195	Positive charged surface: 327.613	Negative charged surface: 226.582	Volume: 270.125
Hydrophobic surface: 283.832	Hydrophilic surface: 270.363

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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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