MMsINC Database Search


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MMsINC code: MMs03077144

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O(C)c1c2CCN(c2ccc1)Cc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C18H20N6O/c1-10-11(8-21-17-15(10)16(19)22-18(20)23-17)9-24-7-6-12-13(24)4-3-5-14(12)25-2/h3-5,8H,6-7,9H2,1-2H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.196 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -4.87158	SlogP: 2.33529	Reactive groups: 0

Topological Properties
Globularity: 0.0586902	Sterimol/B1: 2.57626	Sterimol/B2: 2.72125	Sterimol/B3: 4.04028
Sterimol/B4: 6.99851	Sterimol/L: 17.0445

Surface and Volume Properties
Accessible surface: 561.108	Positive charged surface: 423.654	Negative charged surface: 132.819	Volume: 318.375
Hydrophobic surface: 347.463	Hydrophilic surface: 213.645

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.