MMsINC Database Search


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MMsINC code: MMs01009508

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(C)c1c2NC=C(NC(=O)NCCCO)C(=O)c2ccc1

InChI:

InChI=1/C14H17N3O4/c1-21-11-5-2-4-9-12(11)16-8-10(13(9)19)17-14(20)15-6-3-7-18/h2,4-5,8,18H,3,6-7H2,1H3,(H,16,19)(H2,15,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2561 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.03661	SlogP: 0.8264	Reactive groups: 1

Topological Properties
Globularity: 0.0247349	Sterimol/B1: 2.46561	Sterimol/B2: 3.31129	Sterimol/B3: 3.62576
Sterimol/B4: 5.64457	Sterimol/L: 18.6807

Surface and Volume Properties
Accessible surface: 542.449	Positive charged surface: 396.449	Negative charged surface: 146	Volume: 267.125
Hydrophobic surface: 366.209	Hydrophilic surface: 176.24

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.