MMsINC Database Search


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MMsINC code: MMs00854693

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O=C(N)C1CCN(CC1)c1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C18H20N6O/c1-12-3-2-4-14(9-12)24-18-15(10-22-24)17(20-11-21-18)23-7-5-13(6-8-23)16(19)25/h2-4,9-11,13H,5-8H2,1H3,(H2,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.281 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -4.35284	SlogP: 1.82562	Reactive groups: 0

Topological Properties
Globularity: 0.0224652	Sterimol/B1: 2.37878	Sterimol/B2: 2.56542	Sterimol/B3: 3.42157
Sterimol/B4: 7.37686	Sterimol/L: 18.0754

Surface and Volume Properties
Accessible surface: 584.769	Positive charged surface: 408.916	Negative charged surface: 171.419	Volume: 317.125
Hydrophobic surface: 412.123	Hydrophilic surface: 172.646

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.