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MMsINC code: MMs00837535

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=C1NCCCC1C(=O)Nc1ncccc1

InChI:

InChI=1/C11H13N3O2/c15-10-8(4-3-7-13-10)11(16)14-9-5-1-2-6-12-9/h1-2,5-6,8H,3-4,7H2,(H,13,15)(H,12,14,16)/t8-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0943 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.12152	SlogP: 0.5463	Reactive groups: 0

Topological Properties
Globularity: 0.0501976	Sterimol/B1: 3.03395	Sterimol/B2: 3.09123	Sterimol/B3: 3.18988
Sterimol/B4: 4.64023	Sterimol/L: 13.9298

Surface and Volume Properties
Accessible surface: 423.924	Positive charged surface: 304.921	Negative charged surface: 119.003	Volume: 205
Hydrophobic surface: 314.861	Hydrophilic surface: 109.063

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

MMs00837537
CHEMDIV-ZINC00192403