MMsINC Database Search


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MMsINC code: MMs03397231

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C1(NC(Cc2[nH]cnc12)C(O)=O)C

InChI:

InChI=1/C15H17N3O3/c1-15(9-3-5-10(21-2)6-4-9)13-11(16-8-17-13)7-12(18-15)14(19)20/h3-6,8,12,18H,7H2,1-2H3,(H,16,17)(H,19,20)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6906 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.36064	SlogP: 1.59217	Reactive groups: 0

Topological Properties
Globularity: 0.241974	Sterimol/B1: 2.11951	Sterimol/B2: 5.11161	Sterimol/B3: 6.18256
Sterimol/B4: 6.2738	Sterimol/L: 12.98

Surface and Volume Properties
Accessible surface: 501.556	Positive charged surface: 361.576	Negative charged surface: 139.98	Volume: 264.875
Hydrophobic surface: 336.253	Hydrophilic surface: 165.303

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.