MMsINC Database Search


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MMsINC code: MMs02654318

Type: Neutral
Formula: C₁₄H₂₀N₄O

SMILES:

O=C(NCC(C)C)c1n(nc(c1)-c1n(ccc1)C)C

InChI:

InChI=1/C14H20N4O/c1-10(2)9-15-14(19)13-8-11(16-18(13)4)12-6-5-7-17(12)3/h5-8,10H,9H2,1-4H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1425 kcal/mol

Physical Properties
Molecular Weight: 260.341 g/mol	logS: -1.44594	SlogP: 2.5298	Reactive groups: 0

Topological Properties
Globularity: 0.0317495	Sterimol/B1: 2.40908	Sterimol/B2: 3.84544	Sterimol/B3: 4.0471
Sterimol/B4: 6.70617	Sterimol/L: 15.7154

Surface and Volume Properties
Accessible surface: 525.436	Positive charged surface: 369.851	Negative charged surface: 155.586	Volume: 268.375
Hydrophobic surface: 405.048	Hydrophilic surface: 120.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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.