MMsINC Database Search


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MMsINC code: MMs02858772

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NCCCCc1ccccc1)NC(=O)N

InChI:

InChI=1/C12H17N3O2/c13-11(16)15-12(17)14-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.30817 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.48521	SlogP: 1.38717	Reactive groups: 0

Topological Properties
Globularity: 0.0443158	Sterimol/B1: 2.8242	Sterimol/B2: 3.61691	Sterimol/B3: 3.62668
Sterimol/B4: 3.98823	Sterimol/L: 17.9352

Surface and Volume Properties
Accessible surface: 499.434	Positive charged surface: 335.012	Negative charged surface: 164.422	Volume: 235.5
Hydrophobic surface: 310.514	Hydrophilic surface: 188.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.