MMsINC Database Search


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MMsINC code: MMs00580036

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2/C(=N\O)/N)cc1

InChI:

InChI=1/C10H11N3O2/c1-15-6-2-3-9-7(4-6)8(5-12-9)10(11)13-14/h2-5,12,14H,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7278 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -1.7925	SlogP: 1.271	Reactive groups: 0

Topological Properties
Globularity: 0.00703305	Sterimol/B1: 2.37422	Sterimol/B2: 2.37617	Sterimol/B3: 3.8296
Sterimol/B4: 6.0669	Sterimol/L: 12.3072

Surface and Volume Properties
Accessible surface: 407.917	Positive charged surface: 265.42	Negative charged surface: 136.268	Volume: 190.875
Hydrophobic surface: 219.053	Hydrophilic surface: 188.864

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