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MMsINC code: MMs03547695

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

OC(=O)C(N)Cn1ncc2c1cccc2

InChI:

InChI=1/C10H11N3O2/c11-8(10(14)15)6-13-9-4-2-1-3-7(9)5-12-13/h1-5,8H,6,11H2,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1529 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -1.24881	SlogP: 0.7146	Reactive groups: 0

Topological Properties
Globularity: 0.0603801	Sterimol/B1: 2.93393	Sterimol/B2: 3.14134	Sterimol/B3: 3.40501
Sterimol/B4: 5.58158	Sterimol/L: 12.801

Surface and Volume Properties
Accessible surface: 396.364	Positive charged surface: 240.543	Negative charged surface: 150.552	Volume: 191.875
Hydrophobic surface: 247.754	Hydrophilic surface: 148.61

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03547696
PUBCHEM-ZINC06118694