MMsINC Database Search


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MMsINC code: MMs00132706

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C(N1CCCCC1C)Cn1nnc2c1cccc2

InChI:

InChI=1/C14H18N4O/c1-11-6-4-5-9-17(11)14(19)10-18-13-8-3-2-7-12(13)15-16-18/h2-3,7-8,11H,4-6,9-10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5884 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -2.19861	SlogP: 2.0987	Reactive groups: 0

Topological Properties
Globularity: 0.106085	Sterimol/B1: 2.30754	Sterimol/B2: 3.81892	Sterimol/B3: 4.54569
Sterimol/B4: 6.4058	Sterimol/L: 14.7578

Surface and Volume Properties
Accessible surface: 480.062	Positive charged surface: 310.272	Negative charged surface: 169.79	Volume: 252.75
Hydrophobic surface: 390.073	Hydrophilic surface: 89.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.