MMsINC Database Search


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MMsINC code: MMs00126574

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C1N=C(Nc2nc(cc(n2)C)C)N(C1)c1cc(ccc1)C

InChI:

InChI=1/C16H17N5O/c1-10-5-4-6-13(7-10)21-9-14(22)19-16(21)20-15-17-11(2)8-12(3)18-15/h4-8H,9H2,1-3H3,(H,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9187 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.38228	SlogP: 2.21656	Reactive groups: 0

Topological Properties
Globularity: 0.0799756	Sterimol/B1: 2.20523	Sterimol/B2: 4.51754	Sterimol/B3: 5.64664
Sterimol/B4: 6.98163	Sterimol/L: 14.8814

Surface and Volume Properties
Accessible surface: 560.685	Positive charged surface: 363.834	Negative charged surface: 196.851	Volume: 285.75
Hydrophobic surface: 445.254	Hydrophilic surface: 115.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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.