MMsINC Database Search


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MMsINC code: MMs01183870

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(N(Cc1ccccc1)Cc1[nH]ccn1)c1n(nc(c1)C)C

InChI:

InChI=1/C17H19N5O/c1-13-10-15(21(2)20-13)17(23)22(12-16-18-8-9-19-16)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.215 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.19322	SlogP: 3.18622	Reactive groups: 0

Topological Properties
Globularity: 0.172572	Sterimol/B1: 2.49729	Sterimol/B2: 4.79013	Sterimol/B3: 5.62815
Sterimol/B4: 7.41625	Sterimol/L: 13.9991

Surface and Volume Properties
Accessible surface: 546.911	Positive charged surface: 381.794	Negative charged surface: 165.116	Volume: 303.375
Hydrophobic surface: 447.33	Hydrophilic surface: 99.581

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.