MMsINC Database Search


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MMsINC code: MMs00344059

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)C(CC)C)C

InChI:

InChI=1/C17H20N4O/c1-5-11(3)21-17-14(16(20-21)18-12(4)22)9-13-8-10(2)6-7-15(13)19-17/h6-9,11H,5H2,1-4H3,(H,18,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8161 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.23803	SlogP: 3.91782	Reactive groups: 0

Topological Properties
Globularity: 0.0519795	Sterimol/B1: 2.2755	Sterimol/B2: 2.43821	Sterimol/B3: 4.80306
Sterimol/B4: 10.3012	Sterimol/L: 14.343

Surface and Volume Properties
Accessible surface: 574.366	Positive charged surface: 361.05	Negative charged surface: 200.829	Volume: 299.75
Hydrophobic surface: 456.334	Hydrophilic surface: 118.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.