MMsINC Database Search


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MMsINC code: MMs02219348

Type: Neutral
Formula: C₁₄H₂₀N₆O

SMILES:

O=C(NCc1ccc(N2C(N=C(N=C2N)N)(C)C)cc1)C

InChI:

InChI=1/C14H20N6O/c1-9(21)17-8-10-4-6-11(7-5-10)20-13(16)18-12(15)19-14(20,2)3/h4-7H,8H2,1-3H3,(H,17,21)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.7971 kcal/mol

Physical Properties
Molecular Weight: 288.355 g/mol	logS: -2.96496	SlogP: 0.7746	Reactive groups: 0

Topological Properties
Globularity: 0.101219	Sterimol/B1: 3.22389	Sterimol/B2: 3.43258	Sterimol/B3: 4.07905
Sterimol/B4: 5.9177	Sterimol/L: 16.4687

Surface and Volume Properties
Accessible surface: 541.862	Positive charged surface: 374.594	Negative charged surface: 167.268	Volume: 281.875
Hydrophobic surface: 292.595	Hydrophilic surface: 249.267

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.