MMsINC Database Search


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MMsINC code: MMs01138115

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C(N(CCC(=O)NCc1cccnc1)CC)c1ncc(nc1)C

InChI:

InChI=1/C17H21N5O2/c1-3-22(17(24)15-12-19-13(2)9-20-15)8-6-16(23)21-11-14-5-4-7-18-10-14/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4443 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -0.26651	SlogP: 1.61502	Reactive groups: 0

Topological Properties
Globularity: 0.0464221	Sterimol/B1: 2.18001	Sterimol/B2: 3.47594	Sterimol/B3: 3.74353
Sterimol/B4: 6.86137	Sterimol/L: 19.44

Surface and Volume Properties
Accessible surface: 612.565	Positive charged surface: 455.179	Negative charged surface: 157.386	Volume: 319.625
Hydrophobic surface: 476.242	Hydrophilic surface: 136.323

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.