MMsINC Database Search


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MMsINC code: MMs03809538

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

O=C1N=C(N)C=CN1C1CC(CO)C1CO

InChI:

InChI=1/C10H15N3O3/c11-9-1-2-13(10(16)12-9)8-3-6(4-14)7(8)5-15/h1-2,6-8,14-15H,3-5H2,(H2,11,12,16)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4109 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -0.60601	SlogP: -0.7178	Reactive groups: 0

Topological Properties
Globularity: 0.126475	Sterimol/B1: 2.92365	Sterimol/B2: 3.43778	Sterimol/B3: 4.24875
Sterimol/B4: 4.95277	Sterimol/L: 12.4374

Surface and Volume Properties
Accessible surface: 420.202	Positive charged surface: 236.45	Negative charged surface: 114.693	Volume: 205
Hydrophobic surface: 181.484	Hydrophilic surface: 238.718

Pharmacophoric Properties
Hydrogen bond donors: 3	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.