MMsINC Database Search


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MMsINC code: MMs00427985

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ncccn1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H18N4O2/c1-11-4-5-14(8-12(11)2)21-10-13(9-15(21)22)16(23)20-17-18-6-3-7-19-17/h3-8,13H,9-10H2,1-2H3,(H,18,19,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8991 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.71709	SlogP: 2.08504	Reactive groups: 0

Topological Properties
Globularity: 0.105599	Sterimol/B1: 3.40699	Sterimol/B2: 3.46353	Sterimol/B3: 4.89621
Sterimol/B4: 6.5231	Sterimol/L: 16.721

Surface and Volume Properties
Accessible surface: 560.707	Positive charged surface: 379.434	Negative charged surface: 181.273	Volume: 294.875
Hydrophobic surface: 455.861	Hydrophilic surface: 104.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.