MMsINC Database Search


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MMsINC code: MMs01795023

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O(C)c1cc2c3N=CN(CCCO)C(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C15H17N3O4/c1-21-11-6-9-10(7-12(11)22-2)17-14-13(9)16-8-18(15(14)20)4-3-5-19/h6-8,17,19H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4409 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.52455	SlogP: 1.6831	Reactive groups: 0

Topological Properties
Globularity: 0.0270196	Sterimol/B1: 2.08544	Sterimol/B2: 3.10671	Sterimol/B3: 3.1913
Sterimol/B4: 7.46857	Sterimol/L: 17.3011

Surface and Volume Properties
Accessible surface: 551.381	Positive charged surface: 423.205	Negative charged surface: 121.926	Volume: 277.625
Hydrophobic surface: 383.053	Hydrophilic surface: 168.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.