MMsINC Database Search


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MMsINC code: MMs00534392

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C15H19N3O4/c1-10(2)8-16-13(19)7-14(20)18-17-9-11-3-5-12(6-4-11)15(21)22/h3-7,9-10,18,20H,8H2,1-2H3,(H,16,19)(H,21,22)/b14-7+,17-9+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1624 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -2.29163	SlogP: 1.4799	Reactive groups: 0

Topological Properties
Globularity: 0.0133488	Sterimol/B1: 2.49382	Sterimol/B2: 2.59205	Sterimol/B3: 3.87353
Sterimol/B4: 6.35852	Sterimol/L: 20.3821

Surface and Volume Properties
Accessible surface: 586.233	Positive charged surface: 373.047	Negative charged surface: 213.186	Volume: 290.75
Hydrophobic surface: 342.705	Hydrophilic surface: 243.528

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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