MMsINC Database Search


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MMsINC code: MMs00130334

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)Cn1nc(nn1)-c1ccc(N)cc1

InChI:

InChI=1/C18H20N6O/c1-11-8-12(2)17(13(3)9-11)20-16(25)10-24-22-18(21-23-24)14-4-6-15(19)7-5-14/h4-9H,10,19H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.864 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -4.4273	SlogP: 2.75266	Reactive groups: 0

Topological Properties
Globularity: 0.10514	Sterimol/B1: 2.5333	Sterimol/B2: 2.60192	Sterimol/B3: 6.12753
Sterimol/B4: 6.4074	Sterimol/L: 18.5635

Surface and Volume Properties
Accessible surface: 617.133	Positive charged surface: 376.768	Negative charged surface: 240.365	Volume: 326
Hydrophobic surface: 468.147	Hydrophilic surface: 148.986

Pharmacophoric Properties
Hydrogen bond donors: 2	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.