MMsINC Database Search


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MMsINC code: MMs00482420

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(NCC(=O)N)C(N)Cc1ccccc1

InChI:

InChI=1/C11H15N3O2/c12-9(11(16)14-7-10(13)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,15)(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4165 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.5624	SlogP: -0.84213	Reactive groups: 0

Topological Properties
Globularity: 0.0334408	Sterimol/B1: 2.92115	Sterimol/B2: 3.05782	Sterimol/B3: 3.41619
Sterimol/B4: 4.96146	Sterimol/L: 15.0106

Surface and Volume Properties
Accessible surface: 453.263	Positive charged surface: 283.985	Negative charged surface: 169.278	Volume: 214.5
Hydrophobic surface: 250.771	Hydrophilic surface: 202.492

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00482421
BACHEM-ZINC01605281