MMsINC Database Search


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MMsINC code: MMs03077387

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O1c2cc(ccc2OC1)Cc1nc2c(ncnc2N)n1CCCC

InChI:

InChI=1/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9477 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.03214	SlogP: 2.79447	Reactive groups: 0

Topological Properties
Globularity: 0.151333	Sterimol/B1: 2.52644	Sterimol/B2: 3.52248	Sterimol/B3: 4.81708
Sterimol/B4: 11.1283	Sterimol/L: 13.4248

Surface and Volume Properties
Accessible surface: 577.383	Positive charged surface: 429.408	Negative charged surface: 147.975	Volume: 307.625
Hydrophobic surface: 347.686	Hydrophilic surface: 229.697

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: no related molecules available.