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MMsINC code: MMs03105410

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

O1N=C(C(CCN)C1=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7684 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -1.16517	SlogP: 0.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0524809	Sterimol/B1: 2.63839	Sterimol/B2: 3.29528	Sterimol/B3: 3.61872
Sterimol/B4: 4.90591	Sterimol/L: 12.1681

Surface and Volume Properties
Accessible surface: 396.011	Positive charged surface: 259.598	Negative charged surface: 136.413	Volume: 189.375
Hydrophobic surface: 239.616	Hydrophilic surface: 156.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03105413
PUBCHEM-ZINC04235046