MMsINC Database Search


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MMsINC code: MMs01314702

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccn1)c1ccc(cc1)C#N

InChI:

InChI=1/C17H17N5O2/c18-12-14-2-4-15(5-3-14)24-13-16(23)21-8-10-22(11-9-21)17-19-6-1-7-20-17/h1-7H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.232 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -3.22796	SlogP: 1.07588	Reactive groups: 0

Topological Properties
Globularity: 0.0376506	Sterimol/B1: 2.69953	Sterimol/B2: 3.10151	Sterimol/B3: 4.63049
Sterimol/B4: 5.98401	Sterimol/L: 19.4408

Surface and Volume Properties
Accessible surface: 580.615	Positive charged surface: 405.459	Negative charged surface: 175.156	Volume: 306.375
Hydrophobic surface: 426.633	Hydrophilic surface: 153.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.