MMsINC Database Search


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MMsINC code: MMs02991640

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

Oc1ccc(cc1)C(=O)NNC(=O)NCCC

InChI:

InChI=1/C11H15N3O3/c1-2-7-12-11(17)14-13-10(16)8-3-5-9(15)6-4-8/h3-6,15H,2,7H2,1H3,(H,13,16)(H2,12,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7596 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -1.82375	SlogP: 0.7462	Reactive groups: 0

Topological Properties
Globularity: 0.0118089	Sterimol/B1: 2.3988	Sterimol/B2: 2.42223	Sterimol/B3: 2.68653
Sterimol/B4: 6.17478	Sterimol/L: 14.8452

Surface and Volume Properties
Accessible surface: 479.263	Positive charged surface: 294.566	Negative charged surface: 184.696	Volume: 223.375
Hydrophobic surface: 285	Hydrophilic surface: 194.263

Pharmacophoric Properties
Hydrogen bond donors: 4	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.