MMsINC Database Search


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MMsINC code: MMs02844466

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1C(=O)C)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H18N4O3/c1-8(20)13-11(21-2)5-9(6-12(13)22-3)4-10-7-18-15(17)19-14(10)16/h5-7H,4H2,1-3H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6685 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.85846	SlogP: 1.45157	Reactive groups: 0

Topological Properties
Globularity: 0.146179	Sterimol/B1: 2.72166	Sterimol/B2: 4.7245	Sterimol/B3: 5.13441
Sterimol/B4: 7.13584	Sterimol/L: 14.2741

Surface and Volume Properties
Accessible surface: 523.327	Positive charged surface: 416.63	Negative charged surface: 106.697	Volume: 281.75
Hydrophobic surface: 327.138	Hydrophilic surface: 196.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.