MMsINC Database Search


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MMsINC code: MMs02688578

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ccncc1)C(CCC)C

InChI:

InChI=1/C11H16N2O/c1-3-4-9(2)11(14)13-10-5-7-12-8-6-10/h5-9H,3-4H2,1-2H3,(H,12,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3368 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.77017	SlogP: 2.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0354452	Sterimol/B1: 2.58565	Sterimol/B2: 3.18425	Sterimol/B3: 3.3253
Sterimol/B4: 5.01096	Sterimol/L: 14.3773

Surface and Volume Properties
Accessible surface: 425.189	Positive charged surface: 314.555	Negative charged surface: 110.634	Volume: 203.5
Hydrophobic surface: 335.146	Hydrophilic surface: 90.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.