MMsINC Database Search


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MMsINC code: MMs02353238

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O=C(N(C)C)c1cc(NCc2cc3c(nc(nc3N)N)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1163 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -4.09368	SlogP: 2.3745	Reactive groups: 0

Topological Properties
Globularity: 0.066441	Sterimol/B1: 2.22614	Sterimol/B2: 4.19273	Sterimol/B3: 4.81005
Sterimol/B4: 6.60023	Sterimol/L: 19.3959

Surface and Volume Properties
Accessible surface: 611.487	Positive charged surface: 432.702	Negative charged surface: 173.643	Volume: 320.75
Hydrophobic surface: 371.273	Hydrophilic surface: 240.214

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.