MMsINC Database Search


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MMsINC code: MMs02288082

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C1NC(=N)N(C(OCc2ccccc2)=O)C1CCC

InChI:

InChI=1/C14H17N3O3/c1-2-6-11-12(18)16-13(15)17(11)14(19)20-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H2,15,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.86558 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -3.51148	SlogP: 2.12487	Reactive groups: 0

Topological Properties
Globularity: 0.101019	Sterimol/B1: 2.54676	Sterimol/B2: 2.59912	Sterimol/B3: 4.59479
Sterimol/B4: 5.96433	Sterimol/L: 14.8661

Surface and Volume Properties
Accessible surface: 514.042	Positive charged surface: 308.176	Negative charged surface: 205.866	Volume: 260.25
Hydrophobic surface: 341.272	Hydrophilic surface: 172.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.