MMsINC Database Search


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MMsINC code: MMs02261810

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

O1C2C(OC2)CC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H11N3O3/c10-7-1-2-12(9(13)11-7)8-3-5-6(15-8)4-14-5/h1-2,5-6,8H,3-4H2,(H2,10,11,13)/t5-,6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0727 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -1.17328	SlogP: -0.1933	Reactive groups: 0

Topological Properties
Globularity: 0.072852	Sterimol/B1: 2.49869	Sterimol/B2: 3.12937	Sterimol/B3: 3.50928
Sterimol/B4: 5.44374	Sterimol/L: 12.2838

Surface and Volume Properties
Accessible surface: 377.71	Positive charged surface: 190.219	Negative charged surface: 108.744	Volume: 180.625
Hydrophobic surface: 188.64	Hydrophilic surface: 189.07

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

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.