MMsINC Database Search


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MMsINC code: MMs02878714

Type: Neutral
Formula: C₁₁H₁₇N₃O

SMILES:

O=C(NCCC)NN(C)c1ccccc1

InChI:

InChI=1/C11H17N3O/c1-3-9-12-11(15)13-14(2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0371 kcal/mol

Physical Properties
Molecular Weight: 207.277 g/mol	logS: -1.73004	SlogP: 1.747	Reactive groups: 0

Topological Properties
Globularity: 0.182775	Sterimol/B1: 2.71885	Sterimol/B2: 3.05057	Sterimol/B3: 4.77456
Sterimol/B4: 5.65259	Sterimol/L: 13.1506

Surface and Volume Properties
Accessible surface: 452.771	Positive charged surface: 310.785	Negative charged surface: 141.986	Volume: 218.125
Hydrophobic surface: 366.138	Hydrophilic surface: 86.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.