MMsINC Database Search


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MMsINC code: MMs01890930

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H18N6O/c24-16-13-4-1-2-5-14(13)20-15(21-16)12-22-8-10-23(11-9-22)17-18-6-3-7-19-17/h1-7H,8-12H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.599 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -3.46453	SlogP: 1.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0461549	Sterimol/B1: 3.03411	Sterimol/B2: 3.14596	Sterimol/B3: 3.6541
Sterimol/B4: 6.98534	Sterimol/L: 16.5086

Surface and Volume Properties
Accessible surface: 557.436	Positive charged surface: 413.217	Negative charged surface: 144.22	Volume: 304.25
Hydrophobic surface: 446.577	Hydrophilic surface: 110.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01890931
IBS-ZINC04736650