MMsINC Database Search


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MMsINC code: MMs03077091

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C(C)c1ccc(N(Cc2nc3c(nc(nc3N)N)cc2)C)cc1

InChI:

InChI=1/C17H18N6O/c1-10(24)11-3-6-13(7-4-11)23(2)9-12-5-8-14-15(20-12)16(18)22-17(19)21-14/h3-8H,9H2,1-2H3,(H4,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7765 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -3.36034	SlogP: 2.2946	Reactive groups: 0

Topological Properties
Globularity: 0.0868567	Sterimol/B1: 2.25382	Sterimol/B2: 3.47114	Sterimol/B3: 3.69297
Sterimol/B4: 8.65884	Sterimol/L: 15.0364

Surface and Volume Properties
Accessible surface: 560.202	Positive charged surface: 384.228	Negative charged surface: 175.974	Volume: 306.5
Hydrophobic surface: 323.136	Hydrophilic surface: 237.066

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.