MMsINC Database Search


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MMsINC code: MMs00288439

Type: Neutral
Formula: C₁₆H₂₁N₅O

SMILES:

O=C(NC1CCC(CC1)C)Cn1nc(nn1)-c1ccccc1

InChI:

InChI=1/C16H21N5O/c1-12-7-9-14(10-8-12)17-15(22)11-21-19-16(18-20-21)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,22)/t12-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0857 kcal/mol

Physical Properties
Molecular Weight: 299.378 g/mol	logS: -4.07406	SlogP: 2.3014	Reactive groups: 0

Topological Properties
Globularity: 0.0510955	Sterimol/B1: 2.38434	Sterimol/B2: 2.87095	Sterimol/B3: 4.9327
Sterimol/B4: 6.13953	Sterimol/L: 17.5639

Surface and Volume Properties
Accessible surface: 567.537	Positive charged surface: 361.205	Negative charged surface: 206.331	Volume: 296.5
Hydrophobic surface: 451.774	Hydrophilic surface: 115.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.