MMsINC Database Search


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MMsINC code: MMs00091081

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C1NC(=NC2=C1CCC2)Nc1nc(c2cc(ccc2n1)C)C

InChI:

InChI=1/C17H17N5O/c1-9-6-7-14-12(8-9)10(2)18-16(20-14)22-17-19-13-5-3-4-11(13)15(23)21-17/h6-8H,3-5H2,1-2H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6491 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.89311	SlogP: 2.58234	Reactive groups: 0

Topological Properties
Globularity: 0.0143734	Sterimol/B1: 2.54685	Sterimol/B2: 2.57851	Sterimol/B3: 2.89432
Sterimol/B4: 7.46027	Sterimol/L: 15.2066

Surface and Volume Properties
Accessible surface: 541.068	Positive charged surface: 359.199	Negative charged surface: 176.559	Volume: 288.875
Hydrophobic surface: 398.217	Hydrophilic surface: 142.851

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.