MMsINC Database Search


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MMsINC code: MMs01931719

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

o1c2c(nc(nc2N2CCCC2)CC)c2c1cccc2

InChI:

InChI=1/C16H17N3O/c1-2-13-17-14-11-7-3-4-8-12(11)20-15(14)16(18-13)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7114 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.53366	SlogP: 3.53857	Reactive groups: 0

Topological Properties
Globularity: 0.062614	Sterimol/B1: 2.19862	Sterimol/B2: 2.49085	Sterimol/B3: 4.27836
Sterimol/B4: 8.92694	Sterimol/L: 13.9321

Surface and Volume Properties
Accessible surface: 506.966	Positive charged surface: 358.105	Negative charged surface: 143.318	Volume: 264.875
Hydrophobic surface: 432.509	Hydrophilic surface: 74.457

Pharmacophoric Properties
Hydrogen bond donors: 0	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.