MMsINC Database Search


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MMsINC code: MMs00424889

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

OC(=O)C(NC=1NCCN=1)Cc1ccccc1

InChI:

InChI=1/C12H15N3O2/c16-11(17)10(15-12-13-6-7-14-12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H2,13,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1569 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -1.67315	SlogP: 0.23107	Reactive groups: 0

Topological Properties
Globularity: 0.188334	Sterimol/B1: 2.46331	Sterimol/B2: 3.35172	Sterimol/B3: 3.90007
Sterimol/B4: 7.87389	Sterimol/L: 11.6634

Surface and Volume Properties
Accessible surface: 461.713	Positive charged surface: 317.207	Negative charged surface: 144.506	Volume: 225.625
Hydrophobic surface: 311.754	Hydrophilic surface: 149.959

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00424890
ASINEX-ZINC04992725